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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H_6-8fbdcc4e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H_6-8fbdcc4e/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -349.880457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.880457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.400076 (E_RNA) where: Base-Base interactions energy: -251.810 where: short stacking energy: -104.228 Base-Backbone interact. energy: 0.869 local terms energy: -112.459439 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 13.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -331.288763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.288763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.758407 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -90.920 Base-Backbone interact. energy: -0.152 local terms energy: -114.848722 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 13.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -353.484671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.484671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.577848 (E_RNA) where: Base-Base interactions energy: -248.196 where: short stacking energy: -95.199 Base-Backbone interact. energy: -0.457 local terms energy: -119.924355 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 15.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -333.253705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.253705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.413213 (E_RNA) where: Base-Base interactions energy: -247.344 where: short stacking energy: -91.574 Base-Backbone interact. energy: 0.315 local terms energy: -97.913144 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 11.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -364.973521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.973521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.326340 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.148 local terms energy: -109.755634 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -351.413421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.413421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.003515 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.525 local terms energy: -110.292647 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -300.667529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.667529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.839495 (E_RNA) where: Base-Base interactions energy: -215.671 where: short stacking energy: -67.859 Base-Backbone interact. energy: 1.957 local terms energy: -100.174958 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -274.768863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.744733 (E_RNA) where: Base-Base interactions energy: -195.754 where: short stacking energy: -81.124 Base-Backbone interact. energy: -1.837 local terms energy: -102.154323 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 24.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -369.974597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.974597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.783398 (E_RNA) where: Base-Base interactions energy: -278.938 where: short stacking energy: -108.260 Base-Backbone interact. energy: 0.308 local terms energy: -100.381971 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -229.467147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.467147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.230576 (E_RNA) where: Base-Base interactions energy: -160.416 where: short stacking energy: -60.223 Base-Backbone interact. energy: 0.446 local terms energy: -92.746052 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 22.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -396.303903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.868822 (E_RNA) where: Base-Base interactions energy: -289.420 where: short stacking energy: -100.637 Base-Backbone interact. energy: -1.463 local terms energy: -115.985772 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 10.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -393.882816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.882816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.787595 (E_RNA) where: Base-Base interactions energy: -276.888 where: short stacking energy: -105.643 Base-Backbone interact. energy: -0.090 local terms energy: -130.810322 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 13.905 (S_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: 3 Temperature: 1.000000 Total energy: -377.718334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.718334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.883763 (E_RNA) where: Base-Base interactions energy: -259.745 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.584 local terms energy: -129.820704 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 11.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -417.500019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.500019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.800991 (E_RNA) where: Base-Base interactions energy: -305.683 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.133 local terms energy: -122.588631 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -346.487758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.658165 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -99.889 Base-Backbone interact. energy: -1.511 local terms energy: -104.284823 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 9.170 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -334.329718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.329718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.154564 (E_RNA) where: Base-Base interactions energy: -247.031 where: short stacking energy: -92.589 Base-Backbone interact. energy: -0.630 local terms energy: -98.493594 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 11.825 (S_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: -374.316473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.316473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.606042 (E_RNA) where: Base-Base interactions energy: -267.307 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.023 local terms energy: -116.275851 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -345.269391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.269391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.039843 (E_RNA) where: Base-Base interactions energy: -254.365 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.238 local terms energy: -101.263064 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -332.455991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.455991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.315029 (E_RNA) where: Base-Base interactions energy: -244.144 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.255 local terms energy: -106.915929 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 18.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -292.353445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.353445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.119043 (E_RNA) where: Base-Base interactions energy: -219.247 where: short stacking energy: -79.963 Base-Backbone interact. energy: -1.437 local terms energy: -86.434641 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -395.480750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.336766 (E_RNA) where: Base-Base interactions energy: -285.929 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.101 local terms energy: -121.654765 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 11.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -420.695246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.695246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.609110 (E_RNA) where: Base-Base interactions energy: -307.490 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.189 local terms energy: -127.930512 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 14.914 (S_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: 4 Temperature: 1.000000 Total energy: -421.767993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.767993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.065665 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.100 local terms energy: -123.972934 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -395.829741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.829741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.043999 (E_RNA) where: Base-Base interactions energy: -285.701 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.352 local terms energy: -115.990736 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -349.309240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.309240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.992123 (E_RNA) where: Base-Base interactions energy: -256.542 where: short stacking energy: -100.893 Base-Backbone interact. energy: 0.134 local terms energy: -104.583942 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -347.540029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.540029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.577867 (E_RNA) where: Base-Base interactions energy: -257.893 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.287 local terms energy: -109.397634 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -406.123945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.123945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.487565 (E_RNA) where: Base-Base interactions energy: -287.634 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.284 local terms energy: -130.569912 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -407.777098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.777098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.840699 (E_RNA) where: Base-Base interactions energy: -297.694 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.788 local terms energy: -118.821801 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -340.291352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.291352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.806335 (E_RNA) where: Base-Base interactions energy: -242.944 where: short stacking energy: -87.873 Base-Backbone interact. energy: -1.530 local terms energy: -110.332549 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 14.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -336.079180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.079180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.575404 (E_RNA) where: Base-Base interactions energy: -239.569 where: short stacking energy: -102.657 Base-Backbone interact. energy: 1.586 local terms energy: -122.592782 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 24.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -411.435236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.435236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.488828 (E_RNA) where: Base-Base interactions energy: -307.973 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.240 local terms energy: -107.774280 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -433.732732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.732732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.074550 (E_RNA) where: Base-Base interactions energy: -325.649 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.621 local terms energy: -120.804327 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 13.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -413.222773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.222773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.231583 (E_RNA) where: Base-Base interactions energy: -299.343 where: short stacking energy: -99.485 Base-Backbone interact. energy: -0.070 local terms energy: -125.552379 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 11.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -419.271219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.271219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.242048 (E_RNA) where: Base-Base interactions energy: -298.795 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.543 local terms energy: -128.083054 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 7.971 (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: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -377.821026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.821026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.174474 (E_RNA) where: Base-Base interactions energy: -273.502 where: short stacking energy: -114.573 Base-Backbone interact. energy: -0.565 local terms energy: -119.107467 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 15.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -402.186084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.186084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.461747 (E_RNA) where: Base-Base interactions energy: -291.825 where: short stacking energy: -114.069 Base-Backbone interact. energy: 0.471 local terms energy: -126.418868 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -378.220998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.220998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.576370 (E_RNA) where: Base-Base interactions energy: -276.184 where: short stacking energy: -102.158 Base-Backbone interact. energy: 0.564 local terms energy: -109.956303 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.724461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.724461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.469612 (E_RNA) where: Base-Base interactions energy: -322.695 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.068 local terms energy: -105.722447 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -406.766867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.766867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.550134 (E_RNA) where: Base-Base interactions energy: -304.239 where: short stacking energy: -105.686 Base-Backbone interact. energy: 0.017 local terms energy: -113.328781 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -367.529330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.529330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.414655 (E_RNA) where: Base-Base interactions energy: -264.577 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.945 local terms energy: -122.413687 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 19.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -440.041505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.041505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.169973 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.236 local terms energy: -121.691378 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 9.128 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -421.611788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.611788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.667143 (E_RNA) where: Base-Base interactions energy: -308.874 where: short stacking energy: -108.633 Base-Backbone interact. energy: 1.645 local terms energy: -122.688133 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -445.684849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.684849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.769501 (E_RNA) where: Base-Base interactions energy: -315.519 where: short stacking energy: -116.820 Base-Backbone interact. energy: -1.403 local terms energy: -138.846639 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -401.913980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.913980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.726194 (E_RNA) where: Base-Base interactions energy: -294.109 where: short stacking energy: -108.336 Base-Backbone interact. energy: -0.421 local terms energy: -116.899134 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -434.551152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.551152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.831491 (E_RNA) where: Base-Base interactions energy: -320.937 where: short stacking energy: -116.854 Base-Backbone interact. energy: 0.697 local terms energy: -122.124979 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -355.966781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.966781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.974466 (E_RNA) where: Base-Base interactions energy: -251.901 where: short stacking energy: -108.350 Base-Backbone interact. energy: -0.342 local terms energy: -120.731355 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 17.008 (S_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: -415.344420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.020062 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.130 local terms energy: -122.594154 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.901691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.901691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.108346 (E_RNA) where: Base-Base interactions energy: -280.210 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.383 local terms energy: -121.515733 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 18.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -419.966135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.966135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.639525 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -112.562 Base-Backbone interact. energy: -0.508 local terms energy: -113.046481 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -398.798446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.798446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.530238 (E_RNA) where: Base-Base interactions energy: -286.852 where: short stacking energy: -107.526 Base-Backbone interact. energy: -0.225 local terms energy: -128.453398 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 16.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -443.976260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.976260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466396 (E_RNA) where: Base-Base interactions energy: -341.596 where: short stacking energy: -122.908 Base-Backbone interact. energy: 1.134 local terms energy: -116.491852 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 12.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -471.620780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.620780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.988547 (E_RNA) where: Base-Base interactions energy: -344.147 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.303 local terms energy: -134.538945 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 7.368 (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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -428.768710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.768710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.316957 (E_RNA) where: Base-Base interactions energy: -327.653 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.479 local terms energy: -107.433798 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -452.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.133332 (E_RNA) where: Base-Base interactions energy: -325.160 where: short stacking energy: -124.319 Base-Backbone interact. energy: -0.115 local terms energy: -130.857913 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -427.708753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.708753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.085251 (E_RNA) where: Base-Base interactions energy: -322.357 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.148 local terms energy: -113.580741 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 8.376 (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: 7 Temperature: 1.150000 Total energy: -426.731372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.731372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.263702 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -111.435 Base-Backbone interact. energy: -1.188 local terms energy: -115.964843 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 8.532 (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: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -377.596942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.596942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.865183 (E_RNA) where: Base-Base interactions energy: -288.501 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.186 local terms energy: -102.178345 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 13.268 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -438.386571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.386571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.490379 (E_RNA) where: Base-Base interactions energy: -337.297 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.105 local terms energy: -109.088879 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -392.589977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.589977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.806791 (E_RNA) where: Base-Base interactions energy: -305.565 where: short stacking energy: -121.531 Base-Backbone interact. energy: 2.550 local terms energy: -98.792087 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 9.217 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -465.181441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.181441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.162869 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -133.184 Base-Backbone interact. energy: -0.002 local terms energy: -144.851497 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -480.761464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.761464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.653419 (E_RNA) where: Base-Base interactions energy: -338.572 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.515 local terms energy: -148.566546 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -441.061988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.061988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.124321 (E_RNA) where: Base-Base interactions energy: -329.051 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.224 local terms energy: -126.063216 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -480.090001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.090001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.862709 (E_RNA) where: Base-Base interactions energy: -358.171 where: short stacking energy: -127.576 Base-Backbone interact. energy: 0.304 local terms energy: -126.995389 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 4.773 (S_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: 8 Temperature: 1.050000 Total energy: -441.791629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.791629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047068 (E_RNA) where: Base-Base interactions energy: -343.052 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.801 local terms energy: -108.704481 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -482.042482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.042482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.111731 (E_RNA) where: Base-Base interactions energy: -345.741 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.026 local terms energy: -139.344682 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 3.069 (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: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -457.387391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.387391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.579206 (E_RNA) where: Base-Base interactions energy: -332.866 where: short stacking energy: -127.485 Base-Backbone interact. energy: -0.271 local terms energy: -130.441772 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 6.192 (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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -468.254810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.254810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.036777 (E_RNA) where: Base-Base interactions energy: -338.576 where: short stacking energy: -129.186 Base-Backbone interact. energy: 2.354 local terms energy: -140.815008 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 8.782 (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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -437.836924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.836924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.974051 (E_RNA) where: Base-Base interactions energy: -325.720 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.183 local terms energy: -119.071293 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 7.137 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -488.981788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.981788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.410784 (E_RNA) where: Base-Base interactions energy: -358.002 where: short stacking energy: -142.821 Base-Backbone interact. energy: -0.007 local terms energy: -142.129907 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -419.457181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.457181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.751217 (E_RNA) where: Base-Base interactions energy: -317.585 where: short stacking energy: -128.533 Base-Backbone interact. energy: 0.063 local terms energy: -111.228993 where: bonds (distance) C4'-P energy: -8.394 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -486.188745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.664330 (E_RNA) where: Base-Base interactions energy: -343.156 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.717 local terms energy: -148.790951 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -497.706801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.706801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.295749 (E_RNA) where: Base-Base interactions energy: -357.008 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.594 local terms energy: -144.693670 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 4.589 (S_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: 9 Temperature: 1.000000 Total energy: -453.295712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.295712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.710779 (E_RNA) where: Base-Base interactions energy: -344.142 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.782 local terms energy: -120.786586 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 12.415 (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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -507.600503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.600503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.343751 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.532 local terms energy: -135.325529 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -459.671478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.671478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.680552 (E_RNA) where: Base-Base interactions energy: -347.842 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.167 local terms energy: -119.603310 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -458.738434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.738434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.729549 (E_RNA) where: Base-Base interactions energy: -342.318 where: short stacking energy: -129.454 Base-Backbone interact. energy: 1.345 local terms energy: -122.756756 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -447.853455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.853455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.180210 (E_RNA) where: Base-Base interactions energy: -332.576 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.083 local terms energy: -123.196823 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -492.987809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.987809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.402962 (E_RNA) where: Base-Base interactions energy: -365.893 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.220 local terms energy: -136.289552 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -445.205579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.205579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.712057 (E_RNA) where: Base-Base interactions energy: -324.087 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.247 local terms energy: -126.377688 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -427.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.396439 (E_RNA) where: Base-Base interactions energy: -317.191 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.211 local terms energy: -116.994963 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -510.485865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.485865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273148 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.292 local terms energy: -154.418632 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 8.787 (S_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: 10 Temperature: 0.950000 Total energy: -477.276119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.276119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.655159 (E_RNA) where: Base-Base interactions energy: -344.899 where: short stacking energy: -128.235 Base-Backbone interact. energy: -1.115 local terms energy: -140.641406 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 9.379 (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: 10 Temperature: 1.000000 Total energy: -502.934440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.934440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.344356 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.534 local terms energy: -132.445344 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -453.926962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.926962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.598464 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -129.522 Base-Backbone interact. energy: -1.144 local terms energy: -135.079596 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -450.495907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.495907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.262297 (E_RNA) where: Base-Base interactions energy: -345.772 where: short stacking energy: -134.467 Base-Backbone interact. energy: -0.466 local terms energy: -112.209969 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -460.006639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.006639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.009317 (E_RNA) where: Base-Base interactions energy: -332.122 where: short stacking energy: -128.452 Base-Backbone interact. energy: -0.599 local terms energy: -134.288304 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 7.003 (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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -496.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.700495 (E_RNA) where: Base-Base interactions energy: -374.099 where: short stacking energy: -145.117 Base-Backbone interact. energy: 0.128 local terms energy: -130.190627 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -446.625168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.625168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.125257 (E_RNA) where: Base-Base interactions energy: -317.690 where: short stacking energy: -126.685 Base-Backbone interact. energy: -0.074 local terms energy: -142.361662 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 13.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -456.622129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.622129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.610672 (E_RNA) where: Base-Base interactions energy: -333.099 where: short stacking energy: -125.191 Base-Backbone interact. energy: -0.312 local terms energy: -130.199835 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 6.989 (S_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: 10 Temperature: 1.350000 Total energy: -432.164226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.164226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.725832 (E_RNA) where: Base-Base interactions energy: -315.149 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.381 local terms energy: -122.195882 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -506.504650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.504650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.670136 (E_RNA) where: Base-Base interactions energy: -364.922 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.253 local terms energy: -147.495199 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 6.165 (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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -520.020436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.020436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.991669 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -145.618 Base-Backbone interact. energy: 0.904 local terms energy: -146.306806 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -480.137052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.137052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.424059 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -136.360 Base-Backbone interact. energy: 1.017 local terms energy: -137.397845 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -465.344953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.922574 (E_RNA) where: Base-Base interactions energy: -345.875 where: short stacking energy: -129.343 Base-Backbone interact. energy: -0.645 local terms energy: -123.403012 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -440.791662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.791662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.881642 (E_RNA) where: Base-Base interactions energy: -318.221 where: short stacking energy: -115.472 Base-Backbone interact. energy: -1.223 local terms energy: -128.548161 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 7.090 (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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -500.422791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.422791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.655336 (E_RNA) where: Base-Base interactions energy: -371.706 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.001 local terms energy: -141.949091 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 13.233 (S_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: 11 Temperature: 1.200000 Total energy: -431.485076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.485076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.120257 (E_RNA) where: Base-Base interactions energy: -333.522 where: short stacking energy: -121.295 Base-Backbone interact. energy: 0.539 local terms energy: -108.136695 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 9.635 (S_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: 11 Temperature: 1.250000 Total energy: -477.739060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.739060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.569543 (E_RNA) where: Base-Base interactions energy: -343.741 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.264 local terms energy: -140.565026 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 6.830 (S_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: 11 Temperature: 1.300000 Total energy: -435.650602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.650602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.915995 (E_RNA) where: Base-Base interactions energy: -316.394 where: short stacking energy: -111.640 Base-Backbone interact. energy: -1.496 local terms energy: -128.026246 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 10.265 (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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -429.124994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.124994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.801830 (E_RNA) where: Base-Base interactions energy: -319.509 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.582 local terms energy: -118.710873 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 9.677 (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: 12 Temperature: 0.900000 Total energy: -541.801711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.801711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.943848 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.003 local terms energy: -142.029736 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -498.921540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.921540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.278263 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.401 local terms energy: -150.276091 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 5.357 (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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -458.059972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.059972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.156202 (E_RNA) where: Base-Base interactions energy: -332.395 where: short stacking energy: -126.453 Base-Backbone interact. energy: 1.453 local terms energy: -139.214123 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 12.096 (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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -466.291621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.291621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.288884 (E_RNA) where: Base-Base interactions energy: -347.085 where: short stacking energy: -125.198 Base-Backbone interact. energy: 0.479 local terms energy: -126.682958 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 6.997 (S_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: 12 Temperature: 1.100000 Total energy: -513.713438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.713438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.232914 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -143.291 Base-Backbone interact. energy: 0.177 local terms energy: -142.359253 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 15.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -439.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.626428 (E_RNA) where: Base-Base interactions energy: -321.169 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.216 local terms energy: -127.172812 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -466.347786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.347786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.861366 (E_RNA) where: Base-Base interactions energy: -345.579 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.140 local terms energy: -129.142560 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -420.557240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.557240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.770660 (E_RNA) where: Base-Base interactions energy: -314.483 where: short stacking energy: -115.475 Base-Backbone interact. energy: 0.216 local terms energy: -113.504150 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -434.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.442088 (E_RNA) where: Base-Base interactions energy: -311.707 where: short stacking energy: -116.496 Base-Backbone interact. energy: -0.094 local terms energy: -128.640944 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -430.300982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.300982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.436125 (E_RNA) where: Base-Base interactions energy: -314.905 where: short stacking energy: -109.923 Base-Backbone interact. energy: -0.166 local terms energy: -120.365324 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -552.424661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.424661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.868806 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.514 local terms energy: -149.818311 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -41.294 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -493.490409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.490409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.429280 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.269 local terms energy: -137.196990 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 6.939 (S_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: 13 Temperature: 1.000000 Total energy: -463.722709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.722709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.298176 (E_RNA) where: Base-Base interactions energy: -343.384 where: short stacking energy: -121.224 Base-Backbone interact. energy: 1.221 local terms energy: -129.135368 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -32.692 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -511.135772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.135772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.121245 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.145 local terms energy: -140.533566 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 14.985 (S_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: -476.826314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.229543 (E_RNA) where: Base-Base interactions energy: -360.779 where: short stacking energy: -129.403 Base-Backbone interact. energy: 2.069 local terms energy: -119.519273 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -476.589728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.589728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.674304 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.283 local terms energy: -138.010281 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -431.879398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.879398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.456166 (E_RNA) where: Base-Base interactions energy: -312.640 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.158 local terms energy: -129.762538 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -458.945320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.945320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.039150 (E_RNA) where: Base-Base interactions energy: -341.983 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.138 local terms energy: -118.917589 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -441.933353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.933353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.628246 (E_RNA) where: Base-Base interactions energy: -318.452 where: short stacking energy: -108.042 Base-Backbone interact. energy: -0.031 local terms energy: -126.145433 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -436.558139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.558139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.784009 (E_RNA) where: Base-Base interactions energy: -316.240 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.140 local terms energy: -126.404490 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 6.226 (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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -580.891818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.001192 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -166.776 Base-Backbone interact. energy: 0.167 local terms energy: -152.314701 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -492.480747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.480747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.436172 (E_RNA) where: Base-Base interactions energy: -348.835 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.326 local terms energy: -149.274945 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 5.955 (S_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: 14 Temperature: 1.000000 Total energy: -524.487319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.487319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439759 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.003 local terms energy: -152.026643 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 12.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -481.828010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.828010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464907 (E_RNA) where: Base-Base interactions energy: -359.715 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.041 local terms energy: -130.828270 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -485.182537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.182537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.648311 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -126.656 Base-Backbone interact. energy: -0.521 local terms energy: -130.645723 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -461.271118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.271118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.122144 (E_RNA) where: Base-Base interactions energy: -331.714 where: short stacking energy: -126.823 Base-Backbone interact. energy: 0.209 local terms energy: -135.617959 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 5.851 (S_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: 14 Temperature: 1.200000 Total energy: -445.551764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.551764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.487099 (E_RNA) where: Base-Base interactions energy: -335.839 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.256 local terms energy: -120.391592 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 10.935 (S_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: 14 Temperature: 1.250000 Total energy: -434.097754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.097754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.953751 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -114.243 Base-Backbone interact. energy: -0.197 local terms energy: -119.279595 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -456.205707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.205707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.830769 (E_RNA) where: Base-Base interactions energy: -331.056 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.097 local terms energy: -129.677313 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 4.625 (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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -419.774715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.774715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.445945 (E_RNA) where: Base-Base interactions energy: -297.901 where: short stacking energy: -110.061 Base-Backbone interact. energy: -0.005 local terms energy: -130.540746 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -578.531485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622559 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.025 local terms energy: -152.912280 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -539.316776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.316776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386177 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.048 local terms energy: -158.419930 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 13.069 (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: 15 Temperature: 1.000000 Total energy: -474.946301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.946301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.202968 (E_RNA) where: Base-Base interactions energy: -343.373 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.654 local terms energy: -139.176082 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -492.387803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.387803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.771804 (E_RNA) where: Base-Base interactions energy: -364.923 where: short stacking energy: -141.781 Base-Backbone interact. energy: -0.715 local terms energy: -134.611204 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -490.348610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.348610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.919397 (E_RNA) where: Base-Base interactions energy: -360.420 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.219 local terms energy: -134.281068 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 4.571 (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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -444.569738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.569738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.938720 (E_RNA) where: Base-Base interactions energy: -326.540 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.169 local terms energy: -126.229343 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -465.186659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.186659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727986 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.165 local terms energy: -133.997507 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -455.457074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.457074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.367077 (E_RNA) where: Base-Base interactions energy: -333.732 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.167 local terms energy: -126.468246 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 4.910 (S_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: 15 Temperature: 1.300000 Total energy: -433.456869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.456869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.554350 (E_RNA) where: Base-Base interactions energy: -311.902 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.157 local terms energy: -133.495511 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 12.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -401.412285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.412285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.020598 (E_RNA) where: Base-Base interactions energy: -297.531 where: short stacking energy: -105.972 Base-Backbone interact. energy: -0.474 local terms energy: -110.016267 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -585.226912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.267917 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -168.090 Base-Backbone interact. energy: 0.872 local terms energy: -153.475090 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -51.321 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -534.740110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.740110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844330 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.209 local terms energy: -159.079924 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -507.590929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.590929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.051097 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.312 local terms energy: -136.304300 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -35.082 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -477.873077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.873077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.472562 (E_RNA) where: Base-Base interactions energy: -350.399 where: short stacking energy: -135.285 Base-Backbone interact. energy: 1.178 local terms energy: -138.250880 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -529.541610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.541610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.674341 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.196 local terms energy: -133.963998 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -45.403 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: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -473.568315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.568315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.523764 (E_RNA) where: Base-Base interactions energy: -336.517 where: short stacking energy: -115.188 Base-Backbone interact. energy: -0.507 local terms energy: -140.499419 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.950 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -456.802319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.802319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.648590 (E_RNA) where: Base-Base interactions energy: -341.248 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.478 local terms energy: -123.922445 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -448.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.400459 (E_RNA) where: Base-Base interactions energy: -328.601 where: short stacking energy: -124.541 Base-Backbone interact. energy: -0.150 local terms energy: -129.649591 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -431.384071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.384071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.684836 (E_RNA) where: Base-Base interactions energy: -316.264 where: short stacking energy: -118.663 Base-Backbone interact. energy: 0.064 local terms energy: -124.484579 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -408.420327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.420327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.659962 (E_RNA) where: Base-Base interactions energy: -300.301 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.120 local terms energy: -121.239303 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 13.240 (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: 17 Temperature: 0.900000 Total energy: -596.958289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.205691 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.007 local terms energy: -165.875549 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.369 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: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -516.347728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.347728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.283316 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -134.418 Base-Backbone interact. energy: -0.280 local terms energy: -140.582013 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -526.034868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.034868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072593 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.143 local terms energy: -152.416656 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 11.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -548.166338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597867 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -148.690 Base-Backbone interact. energy: -1.821 local terms energy: -146.487658 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -473.115816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.115816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.212181 (E_RNA) where: Base-Base interactions energy: -343.226 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.754 local terms energy: -137.232581 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 8.096 (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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -467.702234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.702234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.608578 (E_RNA) where: Base-Base interactions energy: -330.272 where: short stacking energy: -129.385 Base-Backbone interact. energy: 0.648 local terms energy: -141.984198 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -464.815747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.815747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.805656 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -124.346 Base-Backbone interact. energy: -1.587 local terms energy: -133.161469 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 6.990 (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: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -465.061872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.061872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.802705 (E_RNA) where: Base-Base interactions energy: -343.188 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.188 local terms energy: -127.426867 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 5.741 (S_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: 17 Temperature: 1.300000 Total energy: -433.510977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.510977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.443551 (E_RNA) where: Base-Base interactions energy: -311.559 where: short stacking energy: -119.494 Base-Backbone interact. energy: -0.299 local terms energy: -125.585939 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -424.197707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.197707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.924014 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -121.099 Base-Backbone interact. energy: 2.183 local terms energy: -121.601630 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 12.726 (S_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: 18 Temperature: 0.900000 Total energy: -596.303790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.460991 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.005 local terms energy: -167.130820 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -511.026202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.026202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.832151 (E_RNA) where: Base-Base interactions energy: -367.668 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.095 local terms energy: -146.957053 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -570.252470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597708 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -156.280 Base-Backbone interact. energy: -1.762 local terms energy: -150.839740 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -525.675468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.675468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829524 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.007 local terms energy: -143.260538 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 9.154 (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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -489.789787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.789787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010234 (E_RNA) where: Base-Base interactions energy: -366.428 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.396 local terms energy: -133.185683 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 10.220 (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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -488.410583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.410583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.726172 (E_RNA) where: Base-Base interactions energy: -357.939 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.005 local terms energy: -130.782830 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -461.275866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.275866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.291996 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -127.046 Base-Backbone interact. energy: -0.713 local terms energy: -132.305379 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 12.016 (S_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: 18 Temperature: 1.250000 Total energy: -445.011499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.011499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.491584 (E_RNA) where: Base-Base interactions energy: -333.013 where: short stacking energy: -131.393 Base-Backbone interact. energy: 0.129 local terms energy: -118.607828 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -426.955953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.955953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.874287 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -122.040 Base-Backbone interact. energy: 0.113 local terms energy: -121.210637 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 10.918 (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: 18 Temperature: 1.350000 Total energy: -402.629280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.629280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.198705 (E_RNA) where: Base-Base interactions energy: -302.259 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.704 local terms energy: -108.235525 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 8.569 (S_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: 19 Temperature: 0.900000 Total energy: -601.933014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.933014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406477 (E_RNA) where: Base-Base interactions energy: -431.673 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -170.732401 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.295 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -571.547845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.712186 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -157.954 Base-Backbone interact. energy: -1.455 local terms energy: -156.905954 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -45.605 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -517.145554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.145554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.642022 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.229 local terms energy: -141.936975 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 2.496 (S_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: 19 Temperature: 1.050000 Total energy: -524.149628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.149628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.102964 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.002 local terms energy: -161.836540 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 8.953 (S_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: 19 Temperature: 1.100000 Total energy: -462.390418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.390418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.311016 (E_RNA) where: Base-Base interactions energy: -342.373 where: short stacking energy: -130.269 Base-Backbone interact. energy: -0.793 local terms energy: -130.662413 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -465.969592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.969592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.038016 (E_RNA) where: Base-Base interactions energy: -336.255 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.364 local terms energy: -133.418308 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -487.143486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.143486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.856645 (E_RNA) where: Base-Base interactions energy: -367.073 where: short stacking energy: -132.070 Base-Backbone interact. energy: 0.219 local terms energy: -124.699793 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -452.004535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.004535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.510497 (E_RNA) where: Base-Base interactions energy: -316.534 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.220 local terms energy: -140.756784 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -431.737090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.737090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.776997 (E_RNA) where: Base-Base interactions energy: -311.506 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.211 local terms energy: -127.060211 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 7.040 (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: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -424.060646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.060646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.555132 (E_RNA) where: Base-Base interactions energy: -333.888 where: short stacking energy: -127.309 Base-Backbone interact. energy: 4.517 local terms energy: -107.183285 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 12.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -594.849996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062700 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.024 local terms energy: -156.485652 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -571.046375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.046375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.403778 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.337 local terms energy: -155.637690 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -45.037 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: 20 Temperature: 1.000000 Total energy: -523.318591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.318591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.635111 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.008 local terms energy: -146.390729 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -501.947341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.947341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.869011 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -134.475 Base-Backbone interact. energy: -0.279 local terms energy: -136.263650 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -485.294477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.294477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.696259 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.668 local terms energy: -133.784885 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 5.402 (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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -453.371466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.371466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.455416 (E_RNA) where: Base-Base interactions energy: -338.866 where: short stacking energy: -122.984 Base-Backbone interact. energy: -0.361 local terms energy: -118.275709 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -508.749891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.749891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.525941 (E_RNA) where: Base-Base interactions energy: -365.401 where: short stacking energy: -138.191 Base-Backbone interact. energy: 2.722 local terms energy: -148.847299 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.113 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -468.550961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.550961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.939145 (E_RNA) where: Base-Base interactions energy: -346.635 where: short stacking energy: -130.493 Base-Backbone interact. energy: -0.008 local terms energy: -124.296471 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 2.388 (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: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -434.846634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.846634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.190841 (E_RNA) where: Base-Base interactions energy: -326.069 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.491 local terms energy: -118.630669 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 10.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -433.130576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.130576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.342664 (E_RNA) where: Base-Base interactions energy: -314.485 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.204 local terms energy: -124.653791 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -594.355167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491063 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.000 local terms energy: -167.318431 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -577.429678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.536930 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.745 local terms energy: -152.635647 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -529.087570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.087570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.668464 (E_RNA) where: Base-Base interactions energy: -380.312 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.002 local terms energy: -156.354343 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 7.581 (S_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: 21 Temperature: 1.050000 Total energy: -536.502007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.838521 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -136.757 Base-Backbone interact. energy: -0.338 local terms energy: -151.442866 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -485.369796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.369796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.192436 (E_RNA) where: Base-Base interactions energy: -351.345 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.788 local terms energy: -140.059665 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 6.823 (S_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: -515.979156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.979156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.602463 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.199 local terms energy: -133.728421 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -40.240 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -452.815351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.815351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.339837 (E_RNA) where: Base-Base interactions energy: -328.670 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.388 local terms energy: -135.281663 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -39.940 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: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -448.169877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.169877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.977903 (E_RNA) where: Base-Base interactions energy: -331.947 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.019 local terms energy: -119.012028 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 2.808 (S_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: 21 Temperature: 1.300000 Total energy: -422.682420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.682420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.450848 (E_RNA) where: Base-Base interactions energy: -313.285 where: short stacking energy: -118.959 Base-Backbone interact. energy: -0.896 local terms energy: -122.269820 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 13.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -423.427157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.427157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.039409 (E_RNA) where: Base-Base interactions energy: -313.914 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.966 local terms energy: -119.159784 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 10.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -595.999377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.091693 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.002 local terms energy: -166.525501 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -573.071044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280147 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.304 local terms energy: -155.414184 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -43.964 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -545.977203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101103 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.238 local terms energy: -142.178862 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -514.890001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.890001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.024764 (E_RNA) where: Base-Base interactions energy: -377.255 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.457 local terms energy: -146.313026 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 9.135 (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: 22 Temperature: 1.100000 Total energy: -494.306162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.134443 (E_RNA) where: Base-Base interactions energy: -359.749 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.095 local terms energy: -137.290584 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -475.651853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.651853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.654436 (E_RNA) where: Base-Base interactions energy: -348.909 where: short stacking energy: -130.217 Base-Backbone interact. energy: 2.641 local terms energy: -137.386670 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 8.003 (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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -479.026293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.026293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.898743 (E_RNA) where: Base-Base interactions energy: -358.537 where: short stacking energy: -136.228 Base-Backbone interact. energy: -1.054 local terms energy: -125.307386 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -454.559038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.559038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102568 (E_RNA) where: Base-Base interactions energy: -332.315 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.008 local terms energy: -124.779343 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -30.576 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -451.240312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.240312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.987023 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -124.251 Base-Backbone interact. energy: 0.418 local terms energy: -120.012074 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -35.628 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: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -412.806022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.806022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.342286 (E_RNA) where: Base-Base interactions energy: -298.765 where: short stacking energy: -101.051 Base-Backbone interact. energy: -1.022 local terms energy: -122.554862 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -593.858139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331799 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.002 local terms energy: -170.067824 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -569.418307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543263 (E_RNA) where: Base-Base interactions energy: -413.612 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.319 local terms energy: -155.700339 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -561.468709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.468709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570678 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.496 local terms energy: -153.458198 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -527.063044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.063044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.748599 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.002 local terms energy: -145.767167 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.008005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.008005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.680438 (E_RNA) where: Base-Base interactions energy: -369.994 where: short stacking energy: -133.355 Base-Backbone interact. energy: 0.625 local terms energy: -128.311359 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -484.292874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.292874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.059292 (E_RNA) where: Base-Base interactions energy: -359.188 where: short stacking energy: -133.127 Base-Backbone interact. energy: -0.673 local terms energy: -134.197818 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -482.038975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.038975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.082424 (E_RNA) where: Base-Base interactions energy: -356.925 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.318 local terms energy: -128.839559 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -447.325067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.325067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.316972 (E_RNA) where: Base-Base interactions energy: -332.363 where: short stacking energy: -124.241 Base-Backbone interact. energy: 0.309 local terms energy: -124.262976 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 8.992 (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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -451.214183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.214183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.850597 (E_RNA) where: Base-Base interactions energy: -340.683 where: short stacking energy: -129.546 Base-Backbone interact. energy: -0.246 local terms energy: -114.921325 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -431.278454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.278454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.940244 (E_RNA) where: Base-Base interactions energy: -322.613 where: short stacking energy: -114.410 Base-Backbone interact. energy: -1.356 local terms energy: -113.971930 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -596.601340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726571 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -159.972651 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -572.648542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945093 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.012 local terms energy: -151.218820 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -572.742771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931896 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.093 local terms energy: -162.018867 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -525.775722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.775722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.315917 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.024 local terms energy: -153.709489 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -491.235598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.235598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.796987 (E_RNA) where: Base-Base interactions energy: -351.358 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.790 local terms energy: -144.648900 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -500.275050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.275050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.829043 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -134.518 Base-Backbone interact. energy: 0.964 local terms energy: -136.353724 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -492.096779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.096779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.486170 (E_RNA) where: Base-Base interactions energy: -360.765 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.236 local terms energy: -134.484817 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -462.235031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.235031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.098318 (E_RNA) where: Base-Base interactions energy: -337.538 where: short stacking energy: -124.379 Base-Backbone interact. energy: -0.420 local terms energy: -132.140465 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 7.863 (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: 24 Temperature: 1.300000 Total energy: -434.579752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.579752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.527736 (E_RNA) where: Base-Base interactions energy: -327.483 where: short stacking energy: -114.279 Base-Backbone interact. energy: -0.190 local terms energy: -109.854438 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -434.852281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.852281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.127805 (E_RNA) where: Base-Base interactions energy: -317.746 where: short stacking energy: -116.522 Base-Backbone interact. energy: -1.357 local terms energy: -121.025147 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -605.455208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.455208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527511 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.001 local terms energy: -173.759096 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -577.005165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.005165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360064 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.379 local terms energy: -156.055466 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -47.747 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: 25 Temperature: 1.000000 Total energy: -566.263835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.263835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657659 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.015 local terms energy: -154.927245 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -47.180 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: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -500.113385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.113385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.093974 (E_RNA) where: Base-Base interactions energy: -365.425 where: short stacking energy: -138.083 Base-Backbone interact. energy: 1.337 local terms energy: -143.005813 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 6.981 (S_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: 25 Temperature: 1.100000 Total energy: -515.138018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.138018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.644446 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.002 local terms energy: -143.300742 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -474.653159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.653159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.080067 (E_RNA) where: Base-Base interactions energy: -356.525 where: short stacking energy: -133.617 Base-Backbone interact. energy: -0.178 local terms energy: -122.376780 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 4.427 (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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -473.145437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.145437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.861107 (E_RNA) where: Base-Base interactions energy: -347.418 where: short stacking energy: -125.283 Base-Backbone interact. energy: -0.164 local terms energy: -135.311734 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -460.026929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.026929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.666118 (E_RNA) where: Base-Base interactions energy: -339.513 where: short stacking energy: -130.830 Base-Backbone interact. energy: 2.941 local terms energy: -127.093405 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 3.639 (S_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: 25 Temperature: 1.300000 Total energy: -438.560949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.560949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.620776 (E_RNA) where: Base-Base interactions energy: -329.418 where: short stacking energy: -128.549 Base-Backbone interact. energy: -0.543 local terms energy: -119.660167 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 11.060 (S_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: 25 Temperature: 1.350000 Total energy: -454.884921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.884921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.421970 (E_RNA) where: Base-Base interactions energy: -324.602 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.982 local terms energy: -135.837266 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -578.323690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.751817 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.243 local terms energy: -153.660792 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -587.481270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839832 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.024 local terms energy: -163.059374 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.238 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -567.174505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.174505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487599 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.015 local terms energy: -154.109280 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -46.231 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -493.438764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.438764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032621 (E_RNA) where: Base-Base interactions energy: -357.410 where: short stacking energy: -134.085 Base-Backbone interact. energy: -0.856 local terms energy: -144.833997 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -513.696393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.696393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915539 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.003 local terms energy: -135.759864 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 10.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -475.635897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.635897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937167 (E_RNA) where: Base-Base interactions energy: -346.047 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.365 local terms energy: -136.525218 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 7.301 (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: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -474.980187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.980187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.996778 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.316 local terms energy: -145.659359 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 8.017 (S_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: 26 Temperature: 1.250000 Total energy: -474.270579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.270579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.138145 (E_RNA) where: Base-Base interactions energy: -342.458 where: short stacking energy: -123.485 Base-Backbone interact. energy: -1.221 local terms energy: -132.459817 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -452.445777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.445777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.802834 (E_RNA) where: Base-Base interactions energy: -329.792 where: short stacking energy: -120.360 Base-Backbone interact. energy: -2.007 local terms energy: -128.004236 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -438.255741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.255741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.892380 (E_RNA) where: Base-Base interactions energy: -324.825 where: short stacking energy: -115.899 Base-Backbone interact. energy: 0.531 local terms energy: -119.597864 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 5.637 (S_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: 27 Temperature: 0.900000 Total energy: -579.859935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.910362 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.423 local terms energy: -155.250634 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -584.496793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.496793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813844 (E_RNA) where: Base-Base interactions energy: -427.988 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.001 local terms energy: -157.243538 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -572.210229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673968 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.625 local terms energy: -158.320414 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -509.579085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.579085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.827175 (E_RNA) where: Base-Base interactions energy: -379.657 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.220 local terms energy: -141.971784 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -497.679155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.679155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.946699 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -138.276 Base-Backbone interact. energy: 0.047 local terms energy: -134.324876 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 3.268 (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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -465.743305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.743305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.858762 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -132.175 Base-Backbone interact. energy: -0.424 local terms energy: -134.495453 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -486.623176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.623176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.742231 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.739 local terms energy: -128.446948 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -480.273811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.273811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.227723 (E_RNA) where: Base-Base interactions energy: -352.958 where: short stacking energy: -126.261 Base-Backbone interact. energy: 8.370 local terms energy: -136.639865 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.954 (S_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: 27 Temperature: 1.300000 Total energy: -449.353974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.353974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.386112 (E_RNA) where: Base-Base interactions energy: -330.597 where: short stacking energy: -120.205 Base-Backbone interact. energy: 1.279 local terms energy: -123.068957 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -408.881795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.881795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.596597 (E_RNA) where: Base-Base interactions energy: -302.592 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.308 local terms energy: -115.696357 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -599.953741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.079927 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.002 local terms energy: -167.433868 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -51.082 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -570.755514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.755514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206312 (E_RNA) where: Base-Base interactions energy: -411.936 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.315 local terms energy: -158.955921 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -574.839468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.839468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993025 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.000 local terms energy: -156.783751 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -512.752480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.752480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193436 (E_RNA) where: Base-Base interactions energy: -378.833 where: short stacking energy: -147.035 Base-Backbone interact. energy: -1.152 local terms energy: -145.208966 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 12.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -476.328024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.306590 (E_RNA) where: Base-Base interactions energy: -356.247 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.541 local terms energy: -124.517947 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 4.979 (S_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: 28 Temperature: 1.150000 Total energy: -477.484376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127696 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -132.598 Base-Backbone interact. energy: -1.617 local terms energy: -130.194632 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -487.534125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.534125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.216390 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -137.467 Base-Backbone interact. energy: 0.098 local terms energy: -116.362409 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -475.149055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.149055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.204446 (E_RNA) where: Base-Base interactions energy: -342.432 where: short stacking energy: -133.296 Base-Backbone interact. energy: -0.754 local terms energy: -137.018165 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -435.898208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.898208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.260454 (E_RNA) where: Base-Base interactions energy: -311.448 where: short stacking energy: -114.365 Base-Backbone interact. energy: -0.973 local terms energy: -133.839173 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -435.044128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.044128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.474074 (E_RNA) where: Base-Base interactions energy: -328.427 where: short stacking energy: -113.356 Base-Backbone interact. energy: 0.649 local terms energy: -111.792132 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 4.430 (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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -593.692012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.770021 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.004 local terms energy: -160.062453 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -569.064603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261402 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.365 local terms energy: -155.461858 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -44.428 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -575.955223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.046262 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.002 local terms energy: -157.601939 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -49.849 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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -526.936871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.936871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807713 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.011 local terms energy: -152.464439 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 12.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -474.350572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.350572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.119127 (E_RNA) where: Base-Base interactions energy: -339.926 where: short stacking energy: -126.991 Base-Backbone interact. energy: 0.114 local terms energy: -139.306935 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -509.843330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.843330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536206 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -137.108 Base-Backbone interact. energy: 1.383 local terms energy: -141.266440 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -473.698679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.698679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.495185 (E_RNA) where: Base-Base interactions energy: -344.935 where: short stacking energy: -126.244 Base-Backbone interact. energy: -1.037 local terms energy: -135.709676 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -442.107090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.107090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.613578 (E_RNA) where: Base-Base interactions energy: -329.807 where: short stacking energy: -117.423 Base-Backbone interact. energy: -1.090 local terms energy: -118.717143 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -472.629361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.629361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.020179 (E_RNA) where: Base-Base interactions energy: -352.347 where: short stacking energy: -130.018 Base-Backbone interact. energy: 0.154 local terms energy: -122.980071 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -430.503948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.503948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.888837 (E_RNA) where: Base-Base interactions energy: -329.607 where: short stacking energy: -126.246 Base-Backbone interact. energy: 1.331 local terms energy: -106.613779 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -602.083839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.326798 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.000 local terms energy: -171.327776 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -52.589 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -561.436219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.436219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697878 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.335 local terms energy: -154.082121 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -577.041128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.246095 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.000 local terms energy: -162.429854 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -522.341442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.341442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.807063 (E_RNA) where: Base-Base interactions energy: -385.269 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.236 local terms energy: -144.302275 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -524.043479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.043479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.361760 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.135 local terms energy: -136.027657 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -456.861300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.861300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.406306 (E_RNA) where: Base-Base interactions energy: -333.374 where: short stacking energy: -120.412 Base-Backbone interact. energy: -0.830 local terms energy: -129.202218 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -461.016208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.016208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.193327 (E_RNA) where: Base-Base interactions energy: -334.146 where: short stacking energy: -119.126 Base-Backbone interact. energy: 2.500 local terms energy: -135.546724 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -466.266657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.266657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299704 (E_RNA) where: Base-Base interactions energy: -344.077 where: short stacking energy: -128.781 Base-Backbone interact. energy: 0.414 local terms energy: -133.636557 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 11.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -461.310186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.310186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.224411 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.191 local terms energy: -128.857091 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -448.484195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.484195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.143785 (E_RNA) where: Base-Base interactions energy: -334.911 where: short stacking energy: -123.288 Base-Backbone interact. energy: -0.325 local terms energy: -122.907752 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -598.411619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.411619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630174 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.000 local terms energy: -164.220742 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.354 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: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -589.974089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.254251 (E_RNA) where: Base-Base interactions energy: -434.923 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.003 local terms energy: -155.328344 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.333 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -564.240327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422187 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -146.599 Base-Backbone interact. energy: 0.353 local terms energy: -150.603413 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -533.460022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.460022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198372 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -139.659 Base-Backbone interact. energy: 0.777 local terms energy: -146.700583 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -517.274446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.274446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.228636 (E_RNA) where: Base-Base interactions energy: -388.423 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.045 local terms energy: -136.923063 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -484.419303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.419303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.795273 (E_RNA) where: Base-Base interactions energy: -348.884 where: short stacking energy: -124.829 Base-Backbone interact. energy: 0.727 local terms energy: -138.637812 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 2.376 (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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -465.410257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.410257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.984410 (E_RNA) where: Base-Base interactions energy: -333.800 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.071 local terms energy: -135.113357 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 3.574 (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: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -468.814933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.814933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.658624 (E_RNA) where: Base-Base interactions energy: -342.935 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.185 local terms energy: -130.538827 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -432.030466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.030466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.485886 (E_RNA) where: Base-Base interactions energy: -333.248 where: short stacking energy: -125.673 Base-Backbone interact. energy: -1.590 local terms energy: -106.648563 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -454.111944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.111944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.797061 (E_RNA) where: Base-Base interactions energy: -333.729 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.636 local terms energy: -127.292808 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -593.726123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918201 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.001 local terms energy: -166.062933 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.490 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -592.048811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294174 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.001 local terms energy: -152.871814 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.797 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -561.260489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.260489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495921 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -155.510 Base-Backbone interact. energy: 1.552 local terms energy: -146.693069 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -46.677 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: 32 Temperature: 1.050000 Total energy: -530.048620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.048620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.524500 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -144.609 Base-Backbone interact. energy: 1.487 local terms energy: -141.572603 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.812 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: 32 Temperature: 1.100000 Total energy: -491.119784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.119784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.261894 (E_RNA) where: Base-Base interactions energy: -355.680 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.587 local terms energy: -142.995237 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -501.376747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.376747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.897895 (E_RNA) where: Base-Base interactions energy: -372.033 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.175 local terms energy: -140.689428 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 11.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -474.370662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.370662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.314481 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -133.156 Base-Backbone interact. energy: 0.199 local terms energy: -136.736536 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -461.267011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.267011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.276057 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.333 local terms energy: -123.409884 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -451.462284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.462284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.276911 (E_RNA) where: Base-Base interactions energy: -338.504 where: short stacking energy: -127.028 Base-Backbone interact. energy: -0.423 local terms energy: -119.349523 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 6.815 (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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -450.424227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.424227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.484302 (E_RNA) where: Base-Base interactions energy: -333.038 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.314 local terms energy: -121.132035 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -594.949346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.276684 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.500 local terms energy: -168.243356 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -572.107386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368296 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -154.638 Base-Backbone interact. energy: 0.051 local terms energy: -159.565230 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.296 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: 33 Temperature: 1.000000 Total energy: -583.727184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914480 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.002 local terms energy: -164.133582 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -519.994707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.994707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.839734 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -144.618 Base-Backbone interact. energy: 2.557 local terms energy: -137.158655 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -493.026622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.026622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.391152 (E_RNA) where: Base-Base interactions energy: -357.071 where: short stacking energy: -135.077 Base-Backbone interact. energy: -1.730 local terms energy: -139.590038 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -491.224290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.224290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.582635 (E_RNA) where: Base-Base interactions energy: -361.627 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.208 local terms energy: -139.747565 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -491.385167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.385167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.877957 (E_RNA) where: Base-Base interactions energy: -358.695 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.272 local terms energy: -137.910691 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 5.493 (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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -481.425816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.425816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.814781 (E_RNA) where: Base-Base interactions energy: -364.816 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.406 local terms energy: -123.592685 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -41.726 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -438.189491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.189491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.486974 (E_RNA) where: Base-Base interactions energy: -316.939 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.218 local terms energy: -130.329461 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 9.297 (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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -443.486267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.486267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.061570 (E_RNA) where: Base-Base interactions energy: -328.025 where: short stacking energy: -121.631 Base-Backbone interact. energy: -1.184 local terms energy: -119.852570 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -594.620059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.767734 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.009 local terms energy: -168.187812 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -576.978442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.152964 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.270 local terms energy: -156.743181 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -546.963578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.963578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.294067 (E_RNA) where: Base-Base interactions energy: -397.326 where: short stacking energy: -147.521 Base-Backbone interact. energy: 0.326 local terms energy: -150.293709 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -38.858 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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -564.693292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.693292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.308804 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.166 local terms energy: -147.478645 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.809 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -517.543666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.640515 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.351 local terms energy: -145.206772 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -484.858664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.858664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.786222 (E_RNA) where: Base-Base interactions energy: -353.269 where: short stacking energy: -130.078 Base-Backbone interact. energy: -0.454 local terms energy: -136.481283 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -489.840680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910060 (E_RNA) where: Base-Base interactions energy: -365.622 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.446 local terms energy: -129.841767 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -458.374201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.374201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.960839 (E_RNA) where: Base-Base interactions energy: -335.415 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.032 local terms energy: -129.514200 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 6.587 (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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -457.016943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.016943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.798863 (E_RNA) where: Base-Base interactions energy: -340.131 where: short stacking energy: -127.891 Base-Backbone interact. energy: 0.354 local terms energy: -122.021432 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -444.456351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.456351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.831410 (E_RNA) where: Base-Base interactions energy: -321.857 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.609 local terms energy: -128.365094 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -593.224649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460069 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.001 local terms energy: -160.790799 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.235 (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: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -570.581458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.581458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.216500 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.205 local terms energy: -159.193210 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -549.498043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.498043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.812660 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -148.998 Base-Backbone interact. energy: 1.021 local terms energy: -146.500783 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -538.036213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.294569 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -152.036 Base-Backbone interact. energy: 3.562 local terms energy: -158.527437 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -564.642069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909506 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.001 local terms energy: -148.670230 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -509.551708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.551708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.046197 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.968 local terms energy: -144.651854 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -476.475910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.475910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.682121 (E_RNA) where: Base-Base interactions energy: -353.937 where: short stacking energy: -130.053 Base-Backbone interact. energy: -1.632 local terms energy: -123.112981 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -477.475401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.475401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.309801 (E_RNA) where: Base-Base interactions energy: -347.342 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.601 local terms energy: -133.366435 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -461.196565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.196565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.040668 (E_RNA) where: Base-Base interactions energy: -336.615 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.453 local terms energy: -126.972918 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -420.474835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.474835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.777186 (E_RNA) where: Base-Base interactions energy: -306.776 where: short stacking energy: -122.872 Base-Backbone interact. energy: 2.132 local terms energy: -126.132951 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -588.731826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.731826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.118271 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.575 local terms energy: -159.143748 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -573.860527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235308 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.442 local terms energy: -151.347198 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -45.079 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -534.461670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.461670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.565731 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.019 local terms energy: -148.507076 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 12.104 (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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -527.058038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.841598 (E_RNA) where: Base-Base interactions energy: -386.911 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.022 local terms energy: -140.909228 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -39.529 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: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -518.846898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.846898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.760780 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.674 local terms energy: -143.140410 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -43.877 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -558.620634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180669 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.005 local terms energy: -140.673978 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -44.607 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: 36 Temperature: 1.200000 Total energy: -474.805773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.805773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.085539 (E_RNA) where: Base-Base interactions energy: -350.405 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.624 local terms energy: -130.056763 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -478.147285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.147285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.148799 (E_RNA) where: Base-Base interactions energy: -354.750 where: short stacking energy: -128.987 Base-Backbone interact. energy: 0.789 local terms energy: -129.189180 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -435.918936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.918936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.626686 (E_RNA) where: Base-Base interactions energy: -320.649 where: short stacking energy: -111.932 Base-Backbone interact. energy: -0.911 local terms energy: -122.066871 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -454.703187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.703187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.208394 (E_RNA) where: Base-Base interactions energy: -320.024 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.201 local terms energy: -135.983440 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -594.429634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667364 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.042 local terms energy: -167.247979 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -49.835 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -567.124542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337433 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -155.975 Base-Backbone interact. energy: -1.127 local terms energy: -155.303142 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -46.732 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: 37 Temperature: 1.000000 Total energy: -532.922382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.922382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.393577 (E_RNA) where: Base-Base interactions energy: -390.027 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.020 local terms energy: -153.345980 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -542.014905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438468 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -139.718 Base-Backbone interact. energy: 0.000 local terms energy: -145.868764 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -508.742185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.742185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.156418 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.458 local terms energy: -143.107679 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 7.414 (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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -567.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547433 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.007 local terms energy: -155.365004 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.008 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -466.282535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.282535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.047898 (E_RNA) where: Base-Base interactions energy: -341.899 where: short stacking energy: -125.570 Base-Backbone interact. energy: -0.794 local terms energy: -127.355641 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -35.897 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -453.380001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.380001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.583943 (E_RNA) where: Base-Base interactions energy: -342.440 where: short stacking energy: -131.859 Base-Backbone interact. energy: 0.626 local terms energy: -115.770724 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 4.204 (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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -456.325540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.325540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118268 (E_RNA) where: Base-Base interactions energy: -334.863 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.824 local terms energy: -129.431803 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 8.793 (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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -453.131499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.131499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.021370 (E_RNA) where: Base-Base interactions energy: -331.865 where: short stacking energy: -126.347 Base-Backbone interact. energy: 0.511 local terms energy: -130.667593 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 8.890 (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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -572.790428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.790428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061691 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.242 local terms energy: -150.628321 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -45.378 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -586.208784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.208784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.399452 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.023 local terms energy: -153.415712 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -532.633179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.553273 (E_RNA) where: Base-Base interactions energy: -389.277 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.157 local terms energy: -157.120164 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 13.920 (S_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: 38 Temperature: 1.050000 Total energy: -528.598448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.598448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.450316 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -141.735 Base-Backbone interact. energy: -1.736 local terms energy: -142.937682 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -41.344 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -572.387646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092370 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -164.219 Base-Backbone interact. energy: 0.264 local terms energy: -157.868566 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.765 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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -505.834124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.834124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007648 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -141.854 Base-Backbone interact. energy: 0.200 local terms energy: -147.286416 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -487.078802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.078802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.888790 (E_RNA) where: Base-Base interactions energy: -363.750 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.438 local terms energy: -126.700233 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -459.694355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.694355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.240817 (E_RNA) where: Base-Base interactions energy: -337.244 where: short stacking energy: -126.325 Base-Backbone interact. energy: -0.367 local terms energy: -127.630453 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 5.546 (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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -457.969141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.969141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.763679 (E_RNA) where: Base-Base interactions energy: -349.807 where: short stacking energy: -128.604 Base-Backbone interact. energy: -0.806 local terms energy: -116.455963 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -438.685342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.685342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.775898 (E_RNA) where: Base-Base interactions energy: -334.591 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.760 local terms energy: -107.425188 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -580.844956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.331031 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.294 local terms energy: -161.133057 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -592.059754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296296 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.002 local terms energy: -161.597542 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -525.791764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.791764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.240853 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.057 local terms energy: -152.351915 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 12.449 (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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -573.401537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675642 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.002 local terms energy: -154.644631 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -514.873880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.873880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.181582 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -139.338 Base-Backbone interact. energy: 0.892 local terms energy: -127.288326 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -508.358194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.358194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269795 (E_RNA) where: Base-Base interactions energy: -370.715 where: short stacking energy: -144.414 Base-Backbone interact. energy: -0.658 local terms energy: -139.896484 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 2.912 (S_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: 39 Temperature: 1.200000 Total energy: -465.897103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.897103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.668356 (E_RNA) where: Base-Base interactions energy: -349.690 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.272 local terms energy: -120.707122 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -475.439455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.439455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.965979 (E_RNA) where: Base-Base interactions energy: -347.692 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.977 local terms energy: -127.296856 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -451.564116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.564116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.668495 (E_RNA) where: Base-Base interactions energy: -328.117 where: short stacking energy: -123.914 Base-Backbone interact. energy: -0.962 local terms energy: -129.589361 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -442.628893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.628893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.718570 (E_RNA) where: Base-Base interactions energy: -335.209 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.392 local terms energy: -112.117609 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -594.726756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798601 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.018 local terms energy: -166.805760 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -573.922753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082284 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.307 local terms energy: -153.689062 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -573.478925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.478925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.606569 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.002 local terms energy: -146.321027 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.252 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -524.832091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.832091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.541470 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -152.609 Base-Backbone interact. energy: 0.618 local terms energy: -151.493731 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 11.709 (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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -516.742470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.742470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238879 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.397 local terms energy: -136.618158 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 2.496 (S_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: 40 Temperature: 1.150000 Total energy: -520.054330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.755844 (E_RNA) where: Base-Base interactions energy: -388.711 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.428 local terms energy: -131.616386 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -40.399 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -525.134724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.134724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516760 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -141.644 Base-Backbone interact. energy: -1.447 local terms energy: -138.078045 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -42.985 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: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -454.548737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.548737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.749169 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.143 local terms energy: -126.916257 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -437.834291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.834291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.663189 (E_RNA) where: Base-Base interactions energy: -331.791 where: short stacking energy: -133.709 Base-Backbone interact. energy: 1.604 local terms energy: -116.475971 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -455.157515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.157515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.470471 (E_RNA) where: Base-Base interactions energy: -334.442 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.509 local terms energy: -127.519665 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 7.313 (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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -600.520565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.520565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801172 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.001 local terms energy: -169.024464 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -51.039 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -596.030808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424463 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.085 local terms energy: -158.902830 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -567.437351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.437351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543371 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.433 local terms energy: -149.324147 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -537.165037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.165037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135660 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -151.206 Base-Backbone interact. energy: 0.518 local terms energy: -139.634467 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 1.971 (S_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: 41 Temperature: 1.100000 Total energy: -523.817558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456680 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.025 local terms energy: -153.861681 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 10.639 (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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -513.487520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.487520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.245070 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.329 local terms energy: -138.577627 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -525.259053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.259053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.880281 (E_RNA) where: Base-Base interactions energy: -389.794 where: short stacking energy: -144.498 Base-Backbone interact. energy: 0.854 local terms energy: -136.940012 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -465.578604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.578604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.654150 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -126.230 Base-Backbone interact. energy: -0.577 local terms energy: -133.416480 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -436.318528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.318528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.060927 (E_RNA) where: Base-Base interactions energy: -324.343 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.489 local terms energy: -116.228718 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -38.919 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -433.247519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.247519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.134458 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.134 local terms energy: -108.197996 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 9.887 (S_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: 42 Temperature: 0.900000 Total energy: -594.668884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831534 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.004 local terms energy: -169.878167 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -591.227692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.227692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367615 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.002 local terms energy: -156.183196 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -562.085701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308891 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.136 local terms energy: -143.264716 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -44.530 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -535.097344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.853583 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -141.104 Base-Backbone interact. energy: -0.570 local terms energy: -149.672340 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -527.780598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.780598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.192206 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -141.011 Base-Backbone interact. energy: 2.936 local terms energy: -148.947140 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -517.013914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.534849 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -151.588 Base-Backbone interact. energy: 1.660 local terms energy: -138.014422 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 11.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -530.461548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.461548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.222227 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.042 local terms energy: -142.181984 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -461.440142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.440142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.573576 (E_RNA) where: Base-Base interactions energy: -334.076 where: short stacking energy: -129.584 Base-Backbone interact. energy: -0.994 local terms energy: -132.504300 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -436.411440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.411440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.507341 (E_RNA) where: Base-Base interactions energy: -326.048 where: short stacking energy: -123.145 Base-Backbone interact. energy: -1.261 local terms energy: -116.197745 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -412.912475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.912475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.161904 (E_RNA) where: Base-Base interactions energy: -307.767 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.428 local terms energy: -111.967106 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -590.255724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345667 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.001 local terms energy: -162.492698 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -51.056 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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -571.202460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.202460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479047 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.199 local terms energy: -159.852803 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -591.468872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.600732 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.003 local terms energy: -155.783467 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -51.083 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: 43 Temperature: 1.050000 Total energy: -539.286596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.286596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.309335 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.368 local terms energy: -151.872722 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -533.253928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.253928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638562 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.350 local terms energy: -137.350072 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -516.454213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.454213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.375470 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.435 local terms energy: -143.896573 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 9.921 (S_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: 43 Temperature: 1.200000 Total energy: -534.586340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.586340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.776284 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -149.241 Base-Backbone interact. energy: 0.941 local terms energy: -136.601974 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -455.959377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.893368 (E_RNA) where: Base-Base interactions energy: -330.643 where: short stacking energy: -126.239 Base-Backbone interact. energy: -0.614 local terms energy: -133.636062 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 8.934 (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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -448.797263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.797263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.011480 (E_RNA) where: Base-Base interactions energy: -332.392 where: short stacking energy: -116.564 Base-Backbone interact. energy: 0.158 local terms energy: -124.777502 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -407.888385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.888385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.876888 (E_RNA) where: Base-Base interactions energy: -317.137 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.308 local terms energy: -109.432203 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 18.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -572.637857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.637857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791369 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.186 local terms energy: -158.343242 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -587.431277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628988 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.006 local terms energy: -159.554958 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -545.393324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.871235 (E_RNA) where: Base-Base interactions energy: -394.216 where: short stacking energy: -145.353 Base-Backbone interact. energy: 0.572 local terms energy: -152.226870 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -40.353 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -574.347173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567485 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.002 local terms energy: -155.074970 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.581 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -547.084550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287465 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -150.707 Base-Backbone interact. energy: 0.284 local terms energy: -134.081408 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -42.298 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -519.354193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.795802 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.044 local terms energy: -144.323481 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 12.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -532.879623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.879623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.560693 (E_RNA) where: Base-Base interactions energy: -393.476 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.756 local terms energy: -139.328554 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -454.996129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.996129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.410048 (E_RNA) where: Base-Base interactions energy: -329.065 where: short stacking energy: -126.357 Base-Backbone interact. energy: 1.440 local terms energy: -135.785023 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -472.598431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.598431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.966037 (E_RNA) where: Base-Base interactions energy: -346.773 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.296 local terms energy: -133.003742 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -411.545945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.545945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.032360 (E_RNA) where: Base-Base interactions energy: -300.959 where: short stacking energy: -106.661 Base-Backbone interact. energy: -1.042 local terms energy: -118.031285 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -576.718647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.947591 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.232 local terms energy: -159.220949 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -593.377839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632267 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.283 local terms energy: -156.004556 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -539.360725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.360725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615879 (E_RNA) where: Base-Base interactions energy: -390.919 where: short stacking energy: -138.626 Base-Backbone interact. energy: 4.358 local terms energy: -153.055038 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -37.801 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -543.931811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.931811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.280156 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.452 local terms energy: -138.209220 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -44.355 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -577.952847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067251 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.001 local terms energy: -151.531878 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.931 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -545.171336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.171336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529800 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.406 local terms energy: -143.362885 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -520.061978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.061978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.993173 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.005 local terms energy: -151.480480 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 10.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -486.367349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.367349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.932508 (E_RNA) where: Base-Base interactions energy: -348.493 where: short stacking energy: -132.105 Base-Backbone interact. energy: 0.244 local terms energy: -142.683188 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -439.456326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.456326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.927850 (E_RNA) where: Base-Base interactions energy: -324.248 where: short stacking energy: -122.160 Base-Backbone interact. energy: 1.583 local terms energy: -123.262686 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 6.472 (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: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -363.467004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.467004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.699958 (E_RNA) where: Base-Base interactions energy: -260.288 where: short stacking energy: -102.185 Base-Backbone interact. energy: -0.432 local terms energy: -111.979806 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -582.141410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209091 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.328 local terms energy: -161.062141 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -591.691761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950116 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -165.959 Base-Backbone interact. energy: 0.875 local terms energy: -163.634668 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -565.438176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.438176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539075 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.347 local terms energy: -151.758526 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -42.952 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: 46 Temperature: 1.050000 Total energy: -543.003037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.334634 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -149.027 Base-Backbone interact. energy: 1.108 local terms energy: -140.374049 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -569.873955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168937 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.002 local terms energy: -152.657446 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -524.875100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.875100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.335878 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.711 local terms energy: -132.097975 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -477.025550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.025550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.788757 (E_RNA) where: Base-Base interactions energy: -352.301 where: short stacking energy: -129.937 Base-Backbone interact. energy: -0.940 local terms energy: -129.547551 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -487.832481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.832481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.429297 (E_RNA) where: Base-Base interactions energy: -364.278 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.188 local terms energy: -134.018707 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -439.967175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.967175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.933701 (E_RNA) where: Base-Base interactions energy: -328.118 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.279 local terms energy: -119.536879 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 7.967 (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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -445.926950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.926950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.364712 (E_RNA) where: Base-Base interactions energy: -324.904 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.683 local terms energy: -128.777413 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -576.598991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785036 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.341 local terms energy: -161.985606 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -44.513 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -590.036149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392768 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.002 local terms energy: -163.855352 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -559.826819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.992358 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.286 local terms energy: -148.512337 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -581.184378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275979 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.001 local terms energy: -161.966896 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -52.077 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -525.738059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.738059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.329071 (E_RNA) where: Base-Base interactions energy: -373.602 where: short stacking energy: -137.495 Base-Backbone interact. energy: 0.514 local terms energy: -153.240153 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -532.511053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.511053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.134423 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.415 local terms energy: -135.650993 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -487.103792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.103792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.332669 (E_RNA) where: Base-Base interactions energy: -363.513 where: short stacking energy: -130.444 Base-Backbone interact. energy: -0.798 local terms energy: -125.021877 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 2.229 (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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -500.066195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.066195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.024725 (E_RNA) where: Base-Base interactions energy: -366.854 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.004 local terms energy: -145.666550 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -446.070878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.070878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.555559 (E_RNA) where: Base-Base interactions energy: -325.054 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.304 local terms energy: -129.197685 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -457.703046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.703046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.909395 (E_RNA) where: Base-Base interactions energy: -329.746 where: short stacking energy: -119.716 Base-Backbone interact. energy: -1.075 local terms energy: -134.088489 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -582.056738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250282 (E_RNA) where: Base-Base interactions energy: -422.312 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.257 local terms energy: -159.681341 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -45.127 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -591.332988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.332988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554526 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.001 local terms energy: -168.292578 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -588.703631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.190179 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.000 local terms energy: -163.282403 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -556.867111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936085 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.230 local terms energy: -145.419068 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -562.447957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.447957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764799 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.588 local terms energy: -151.257934 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -515.802892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.130300 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -140.298 Base-Backbone interact. energy: 2.651 local terms energy: -138.632425 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -502.020506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.020506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666316 (E_RNA) where: Base-Base interactions energy: -390.245 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.158 local terms energy: -123.263386 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 11.646 (S_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: 48 Temperature: 1.250000 Total energy: -474.294770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.294770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.276211 (E_RNA) where: Base-Base interactions energy: -351.634 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.863 local terms energy: -128.779239 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -434.665546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.665546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.486088 (E_RNA) where: Base-Base interactions energy: -314.377 where: short stacking energy: -121.865 Base-Backbone interact. energy: -1.382 local terms energy: -128.726637 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -423.111269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.111269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.207147 (E_RNA) where: Base-Base interactions energy: -313.214 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.317 local terms energy: -116.676194 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -576.697031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.994651 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.123 local terms energy: -162.530509 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -591.502782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.502782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.660392 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.000 local terms energy: -165.493963 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -598.351956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.623464 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.001 local terms energy: -169.406174 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -552.636886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.636886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096790 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.238 local terms energy: -145.771684 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -551.690387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.690387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096517 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.700 local terms energy: -145.714277 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -528.523604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.523604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.412612 (E_RNA) where: Base-Base interactions energy: -387.270 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.289 local terms energy: -149.853881 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 8.889 (S_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: 49 Temperature: 1.200000 Total energy: -509.275324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.275324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.656912 (E_RNA) where: Base-Base interactions energy: -385.950 where: short stacking energy: -137.705 Base-Backbone interact. energy: 2.352 local terms energy: -126.058756 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -468.109378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.109378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.061498 (E_RNA) where: Base-Base interactions energy: -352.266 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.756 local terms energy: -122.039650 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -431.752412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.752412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.738049 (E_RNA) where: Base-Base interactions energy: -315.388 where: short stacking energy: -115.951 Base-Backbone interact. energy: -0.415 local terms energy: -127.934824 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -437.641019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.641019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.429974 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -115.019 Base-Backbone interact. energy: -0.631 local terms energy: -125.910330 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -607.102428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.102428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712583 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.002 local terms energy: -168.536284 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -52.376 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -572.435691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.890967 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.036 local terms energy: -153.264687 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -589.025980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392528 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -165.673 Base-Backbone interact. energy: 2.508 local terms energy: -162.058194 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -553.690095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.690095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.911188 (E_RNA) where: Base-Base interactions energy: -406.990 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.427 local terms energy: -146.494610 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -551.144868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.144868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.405860 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.634 local terms energy: -147.064008 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -509.987758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.987758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.336221 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -143.179 Base-Backbone interact. energy: -0.023 local terms energy: -147.239790 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 10.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -514.326262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.326262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.744569 (E_RNA) where: Base-Base interactions energy: -375.753 where: short stacking energy: -138.131 Base-Backbone interact. energy: -1.574 local terms energy: -137.417553 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -426.834434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.834434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.831693 (E_RNA) where: Base-Base interactions energy: -317.404 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.795 local terms energy: -116.632907 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 7.997 (S_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: 50 Temperature: 1.300000 Total energy: -461.569009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.569009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.896659 (E_RNA) where: Base-Base interactions energy: -346.587 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.378 local terms energy: -123.930738 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 9.328 (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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -432.826965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.826965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.221850 (E_RNA) where: Base-Base interactions energy: -311.572 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.347 local terms energy: -126.302484 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 5.395 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -602.815380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061500 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -165.479369 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -47.071 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -587.768323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.004062 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.157 local terms energy: -164.211745 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.656 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -568.993888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.993888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.620306 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.017 local terms energy: -158.195582 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.997 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -554.614397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766893 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.439 local terms energy: -150.629061 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -542.774150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.935359 (E_RNA) where: Base-Base interactions energy: -399.483 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.058 local terms energy: -143.393728 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -514.431322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.815094 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -140.015 Base-Backbone interact. energy: 0.370 local terms energy: -142.876950 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.665760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.058519 (E_RNA) where: Base-Base interactions energy: -383.481 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.124 local terms energy: -137.609116 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 13.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -456.615393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.615393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.007630 (E_RNA) where: Base-Base interactions energy: -344.278 where: short stacking energy: -124.668 Base-Backbone interact. energy: 2.311 local terms energy: -117.040515 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -453.805545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.805545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.664321 (E_RNA) where: Base-Base interactions energy: -345.902 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.075 local terms energy: -111.688010 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -465.709683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.709683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.543489 (E_RNA) where: Base-Base interactions energy: -337.949 where: short stacking energy: -132.417 Base-Backbone interact. energy: -1.871 local terms energy: -132.723354 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -597.754987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860955 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.001 local terms energy: -163.758723 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -52.917 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: 52 Temperature: 0.950000 Total energy: -591.112127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.112127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552641 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.018 local terms energy: -167.752052 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -563.762298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.762298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875382 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -154.875 Base-Backbone interact. energy: 0.044 local terms energy: -149.226142 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -558.523711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.523711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.995823 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.047 local terms energy: -157.533230 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -522.112766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.112766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.749128 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -141.893 Base-Backbone interact. energy: -1.058 local terms energy: -139.447450 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -37.688 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -542.408433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.408433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.805293 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.201 local terms energy: -148.429204 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -511.971454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.971454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.067060 (E_RNA) where: Base-Base interactions energy: -372.230 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.362 local terms energy: -149.475368 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 10.096 (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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -440.956419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.956419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.005004 (E_RNA) where: Base-Base interactions energy: -329.709 where: short stacking energy: -108.171 Base-Backbone interact. energy: -0.176 local terms energy: -116.120702 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -448.721147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.721147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.887809 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -123.923 Base-Backbone interact. energy: 0.049 local terms energy: -112.458875 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -449.548275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.548275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.207649 (E_RNA) where: Base-Base interactions energy: -327.070 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.574 local terms energy: -130.105195 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -593.316753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515410 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.312 local terms energy: -167.328818 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -571.146017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447593 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.447 local terms energy: -155.787020 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -584.635278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.635278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799433 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.004 local terms energy: -155.323024 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -524.539954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.539954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.843864 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -134.987 Base-Backbone interact. energy: 0.090 local terms energy: -150.456828 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -38.544 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -550.423306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.423306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.811789 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.761 local terms energy: -146.270816 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -547.474168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.474168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729690 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.146 local terms energy: -144.728121 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -500.375363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.375363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.302416 (E_RNA) where: Base-Base interactions energy: -361.737 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.619 local terms energy: -151.382765 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -469.868491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.868491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.541257 (E_RNA) where: Base-Base interactions energy: -345.129 where: short stacking energy: -128.760 Base-Backbone interact. energy: -1.009 local terms energy: -127.402987 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -439.822424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.822424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.392919 (E_RNA) where: Base-Base interactions energy: -326.081 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.444 local terms energy: -116.867830 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -38.393 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: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -427.905981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.905981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.246844 (E_RNA) where: Base-Base interactions energy: -313.312 where: short stacking energy: -123.540 Base-Backbone interact. energy: 0.594 local terms energy: -131.723618 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -584.492682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702701 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.886 local terms energy: -164.456047 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -591.825611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.144721 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.002 local terms energy: -162.129652 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.148 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: 54 Temperature: 1.000000 Total energy: -586.699728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874258 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.289 local terms energy: -161.966690 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -543.250451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.250451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541763 (E_RNA) where: Base-Base interactions energy: -399.085 where: short stacking energy: -145.619 Base-Backbone interact. energy: 3.253 local terms energy: -147.710239 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -40.316 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -547.896779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284653 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.022 local terms energy: -144.303070 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -548.230678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.653395 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.239 local terms energy: -152.126209 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -481.502663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.502663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.146834 (E_RNA) where: Base-Base interactions energy: -367.532 where: short stacking energy: -140.655 Base-Backbone interact. energy: -1.466 local terms energy: -115.148149 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -479.524476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.524476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.051301 (E_RNA) where: Base-Base interactions energy: -358.106 where: short stacking energy: -134.558 Base-Backbone interact. energy: 0.807 local terms energy: -134.745655 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 11.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -454.115209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.115209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.682984 (E_RNA) where: Base-Base interactions energy: -337.764 where: short stacking energy: -123.855 Base-Backbone interact. energy: -0.543 local terms energy: -122.757276 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 6.568 (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: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -454.744272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.744272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.660528 (E_RNA) where: Base-Base interactions energy: -330.600 where: short stacking energy: -125.820 Base-Backbone interact. energy: 0.021 local terms energy: -128.081521 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -579.458065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980620 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.341 local terms energy: -166.122791 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -593.070475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.070475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139773 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.003 local terms energy: -160.737457 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.854 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -584.683382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786358 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.003 local terms energy: -160.257393 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.182 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -551.583126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.583126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.964196 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.284 local terms energy: -141.637754 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -528.229754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.229754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.298959 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -142.518 Base-Backbone interact. energy: 4.068 local terms energy: -133.292442 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -41.248 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -551.647157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.865157 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.223 local terms energy: -147.515426 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -45.341 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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -477.702728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.702728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.505176 (E_RNA) where: Base-Base interactions energy: -352.702 where: short stacking energy: -134.597 Base-Backbone interact. energy: -1.184 local terms energy: -130.619630 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 6.802 (S_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: 55 Temperature: 1.250000 Total energy: -472.641130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.641130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.747102 (E_RNA) where: Base-Base interactions energy: -357.480 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.125 local terms energy: -127.142121 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -8.997 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -470.093230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.093230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.416052 (E_RNA) where: Base-Base interactions energy: -341.581 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.312 local terms energy: -130.455279 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -455.462206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.462206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.120086 (E_RNA) where: Base-Base interactions energy: -330.665 where: short stacking energy: -124.754 Base-Backbone interact. energy: -0.302 local terms energy: -130.152998 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -604.623941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.623941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.675668 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.001 local terms energy: -168.342317 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -572.954553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245445 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.333 local terms energy: -154.910500 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -580.538658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.538658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.616095 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.296 local terms energy: -152.171432 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -48.226 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -553.123803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335562 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -151.967 Base-Backbone interact. energy: 0.220 local terms energy: -142.592816 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -46.281 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: 56 Temperature: 1.100000 Total energy: -547.070401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.264126 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.103 local terms energy: -146.216543 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -44.426 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -511.444733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.444733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.105762 (E_RNA) where: Base-Base interactions energy: -385.661 where: short stacking energy: -143.430 Base-Backbone interact. energy: 0.529 local terms energy: -126.973799 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -480.338618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.338618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.918830 (E_RNA) where: Base-Base interactions energy: -367.326 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.391 local terms energy: -124.202531 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -40.988 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -473.805578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.805578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.684664 (E_RNA) where: Base-Base interactions energy: -351.608 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.652 local terms energy: -123.424298 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -452.040907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.040907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059514 (E_RNA) where: Base-Base interactions energy: -333.772 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.907 local terms energy: -122.380999 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -458.396125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.396125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.041796 (E_RNA) where: Base-Base interactions energy: -342.993 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.488 local terms energy: -119.791215 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -598.787672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.787672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996233 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.001 local terms energy: -171.126119 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -588.737172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147429 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.002 local terms energy: -163.287113 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -51.920 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -567.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.713527 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.420 local terms energy: -159.222563 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -44.972 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -551.543535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.543535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085165 (E_RNA) where: Base-Base interactions energy: -390.198 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.003 local terms energy: -161.883525 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -44.583 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -551.517055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.638454 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.385 local terms energy: -143.375596 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -505.260107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.260107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.307806 (E_RNA) where: Base-Base interactions energy: -366.295 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.354 local terms energy: -150.658531 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 12.048 (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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -509.575721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.984984 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -129.944 Base-Backbone interact. energy: 0.592 local terms energy: -130.462339 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -39.250 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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -483.559855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.559855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.458653 (E_RNA) where: Base-Base interactions energy: -342.509 where: short stacking energy: -122.202 Base-Backbone interact. energy: 2.139 local terms energy: -145.088960 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -448.325527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.325527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.585275 (E_RNA) where: Base-Base interactions energy: -339.064 where: short stacking energy: -123.077 Base-Backbone interact. energy: -0.986 local terms energy: -119.534977 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 11.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -463.154434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.154434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.846482 (E_RNA) where: Base-Base interactions energy: -345.106 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.614 local terms energy: -126.346068 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -596.001668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.230480 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.003 local terms energy: -170.819116 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.828 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -589.414169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574535 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.003 local terms energy: -163.392472 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.813 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -569.844470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.844470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.209205 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.051 local terms energy: -153.976781 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -557.247822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.247822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487779 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.368 local terms energy: -157.394720 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -548.985682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.985682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342201 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.243 local terms energy: -143.568062 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -511.966710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.966710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.530481 (E_RNA) where: Base-Base interactions energy: -379.647 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.226 local terms energy: -141.657666 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -520.390281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.390281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.968983 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -145.377 Base-Backbone interact. energy: -1.238 local terms energy: -133.244343 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -38.387 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -472.420579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.420579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.856198 (E_RNA) where: Base-Base interactions energy: -350.670 where: short stacking energy: -133.911 Base-Backbone interact. energy: 0.236 local terms energy: -124.421970 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -502.955133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.955133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.346339 (E_RNA) where: Base-Base interactions energy: -379.947 where: short stacking energy: -146.319 Base-Backbone interact. energy: 3.974 local terms energy: -129.373998 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -430.213116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.213116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.861667 (E_RNA) where: Base-Base interactions energy: -309.398 where: short stacking energy: -119.398 Base-Backbone interact. energy: 0.177 local terms energy: -129.640734 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 8.649 (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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -594.604696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986425 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.002 local terms energy: -165.473226 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -594.515965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.515965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980867 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.042 local terms energy: -165.572495 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -578.000997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.000997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271359 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.001 local terms energy: -154.221735 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -562.939454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.016604 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.304 local terms energy: -145.627681 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -552.918566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299596 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.313 local terms energy: -155.308836 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -524.389891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.389891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.618676 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -150.270 Base-Backbone interact. energy: -1.363 local terms energy: -129.042569 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -500.631902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.631902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.923072 (E_RNA) where: Base-Base interactions energy: -365.939 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.017 local terms energy: -144.967084 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -533.104393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.104393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531140 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.122 local terms energy: -144.667455 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -469.432705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.432705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.952089 (E_RNA) where: Base-Base interactions energy: -341.390 where: short stacking energy: -126.123 Base-Backbone interact. energy: 0.807 local terms energy: -131.369113 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -403.894439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.894439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.892708 (E_RNA) where: Base-Base interactions energy: -301.616 where: short stacking energy: -108.981 Base-Backbone interact. energy: 0.512 local terms energy: -109.789536 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -595.334187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.334187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373944 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.001 local terms energy: -166.161393 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -593.754286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.754286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318845 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.017 local terms energy: -162.576905 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -52.485 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -578.418453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.418453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491319 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.003 local terms energy: -155.040537 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -567.551405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.551405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.779112 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.248 local terms energy: -169.998875 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -528.386500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.386500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.911522 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.893 local terms energy: -131.430907 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -546.085558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.085558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.542028 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.272 local terms energy: -141.309861 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -553.393251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.393251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.020543 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -160.065 Base-Backbone interact. energy: 0.933 local terms energy: -149.988789 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -47.324 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -484.363823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.363823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506696 (E_RNA) where: Base-Base interactions energy: -365.000 where: short stacking energy: -140.588 Base-Backbone interact. energy: -0.024 local terms energy: -134.101129 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -465.080793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.080793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.575748 (E_RNA) where: Base-Base interactions energy: -343.476 where: short stacking energy: -129.283 Base-Backbone interact. energy: -0.512 local terms energy: -126.588076 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -404.199582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.199582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.708546 (E_RNA) where: Base-Base interactions energy: -291.813 where: short stacking energy: -108.057 Base-Backbone interact. energy: -1.311 local terms energy: -119.584588 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -601.363416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627454 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.001 local terms energy: -168.168601 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -588.633253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.633253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870959 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.006 local terms energy: -162.748603 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -52.135 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -592.054644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.456229 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.002 local terms energy: -170.727120 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -50.985 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -540.256751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.459697 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.671 local terms energy: -138.925133 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -554.005434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.393188 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.529 local terms energy: -146.237361 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -552.375170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.375170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.735628 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.001 local terms energy: -145.962395 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -539.765614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.765614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.869390 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -143.768 Base-Backbone interact. energy: 1.390 local terms energy: -143.282550 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -42.964 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: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -492.686866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.686866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.729016 (E_RNA) where: Base-Base interactions energy: -355.158 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.371 local terms energy: -139.200610 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 2.042 (S_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: 61 Temperature: 1.300000 Total energy: -482.674463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.674463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.019707 (E_RNA) where: Base-Base interactions energy: -363.951 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.249 local terms energy: -132.819228 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 14.345 (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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -430.749385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.749385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.873385 (E_RNA) where: Base-Base interactions energy: -326.468 where: short stacking energy: -123.141 Base-Backbone interact. energy: -1.503 local terms energy: -113.902687 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -593.906759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008364 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.001 local terms energy: -167.415617 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.061 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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -590.354224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667378 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.321 local terms energy: -165.394649 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -584.763224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135542 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.292 local terms energy: -168.433103 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -536.397446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.397446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.686505 (E_RNA) where: Base-Base interactions energy: -393.468 where: short stacking energy: -142.000 Base-Backbone interact. energy: -0.717 local terms energy: -142.502038 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.965 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -551.121343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.614632 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -153.978 Base-Backbone interact. energy: 0.147 local terms energy: -148.319997 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -545.209112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.209112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.469798 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.323 local terms energy: -140.676428 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -479.371641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.371641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.066649 (E_RNA) where: Base-Base interactions energy: -354.081 where: short stacking energy: -127.221 Base-Backbone interact. energy: -1.055 local terms energy: -124.930299 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -524.808347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.189619 (E_RNA) where: Base-Base interactions energy: -383.495 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.416 local terms energy: -141.975533 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.381 (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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -482.918031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.918031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.265595 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.371 local terms energy: -125.982049 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 10.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -420.293208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.293208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.325790 (E_RNA) where: Base-Base interactions energy: -314.717 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.249 local terms energy: -114.360279 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 9.033 (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: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -597.087874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.327984 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.001 local terms energy: -160.501720 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -594.332552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486441 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.005 local terms energy: -163.555664 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.408 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -574.324048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.324048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851981 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.002 local terms energy: -150.090692 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -581.874320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930502 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.001 local terms energy: -153.073330 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -526.086374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.086374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.363195 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.169 local terms energy: -135.702114 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -547.576693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.576693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.902355 (E_RNA) where: Base-Base interactions energy: -401.644 where: short stacking energy: -150.183 Base-Backbone interact. energy: -1.027 local terms energy: -145.472449 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -502.993170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.993170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.816661 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.666 local terms energy: -145.377721 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 1.823 (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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -508.854569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.854569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.791840 (E_RNA) where: Base-Base interactions energy: -369.435 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.416 local terms energy: -143.282916 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -463.909553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.909553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.611214 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -140.233 Base-Backbone interact. energy: 0.171 local terms energy: -125.454662 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 12.702 (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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -401.691379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.691379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.274624 (E_RNA) where: Base-Base interactions energy: -297.549 where: short stacking energy: -109.885 Base-Backbone interact. energy: -1.704 local terms energy: -108.021784 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -595.451825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777154 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.003 local terms energy: -159.201074 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -594.430728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666569 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.001 local terms energy: -164.908061 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -584.353919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586761 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.006 local terms energy: -159.268508 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -571.377394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.377394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586471 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -161.277 Base-Backbone interact. energy: 1.231 local terms energy: -150.760331 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -547.102036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.102036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658213 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.433 local terms energy: -144.576505 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -512.796199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.796199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616588 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -144.691 Base-Backbone interact. energy: 0.246 local terms energy: -134.343692 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -514.715295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.715295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499935 (E_RNA) where: Base-Base interactions energy: -382.004 where: short stacking energy: -135.990 Base-Backbone interact. energy: 1.875 local terms energy: -137.370515 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.775 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -479.901411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.901411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.503205 (E_RNA) where: Base-Base interactions energy: -353.919 where: short stacking energy: -124.136 Base-Backbone interact. energy: 0.064 local terms energy: -127.648045 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 1.602 (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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -494.265238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.265238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.450963 (E_RNA) where: Base-Base interactions energy: -374.739 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.121 local terms energy: -133.735376 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 14.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -402.912835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.912835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.965680 (E_RNA) where: Base-Base interactions energy: -312.988 where: short stacking energy: -117.383 Base-Backbone interact. energy: -1.097 local terms energy: -99.880078 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 11.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -593.922357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170797 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.000 local terms energy: -162.294086 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -586.163376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674076 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.003 local terms energy: -156.880979 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -585.621257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.621257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824019 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.001 local terms energy: -158.712963 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -52.347 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -574.059625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325676 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.036 local terms energy: -156.712434 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -554.954203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056036 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -156.917 Base-Backbone interact. energy: 0.778 local terms energy: -138.385977 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -529.553032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228084 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -141.771 Base-Backbone interact. energy: -1.021 local terms energy: -141.112770 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -500.765305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.765305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565807 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -135.058 Base-Backbone interact. energy: 1.504 local terms energy: -132.501799 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 1.801 (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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -497.239293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.239293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.938650 (E_RNA) where: Base-Base interactions energy: -371.107 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.072 local terms energy: -143.729051 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 15.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -463.694482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.694482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.152767 (E_RNA) where: Base-Base interactions energy: -354.220 where: short stacking energy: -131.625 Base-Backbone interact. energy: 0.282 local terms energy: -112.215206 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 2.458 (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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -360.024256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.024256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.393434 (E_RNA) where: Base-Base interactions energy: -272.237 where: short stacking energy: -102.020 Base-Backbone interact. energy: 1.470 local terms energy: -106.626341 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 17.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -604.255525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.255525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362157 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.001 local terms energy: -167.024303 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.872 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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -582.314315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504187 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.000 local terms energy: -160.996607 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -576.890140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.890140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075480 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.013 local terms energy: -154.940895 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.180 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: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -573.026677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970952 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.617 local terms energy: -155.119036 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -538.964138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092348 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -147.288 Base-Backbone interact. energy: 0.515 local terms energy: -140.368369 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -554.793821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.198266 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -153.252 Base-Backbone interact. energy: 0.999 local terms energy: -150.846043 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.404 (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: 66 Temperature: 1.200000 Total energy: -510.123997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.123997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.385595 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -143.466 Base-Backbone interact. energy: 3.858 local terms energy: -144.448811 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -42.427 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -482.568948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.568948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.833958 (E_RNA) where: Base-Base interactions energy: -362.983 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.031 local terms energy: -145.771058 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 19.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.951 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -463.410793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.410793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.836716 (E_RNA) where: Base-Base interactions energy: -342.169 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.338 local terms energy: -123.330269 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 2.426 (S_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: 66 Temperature: 1.350000 Total energy: -389.801034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.801034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.713034 (E_RNA) where: Base-Base interactions energy: -279.271 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.048 local terms energy: -126.394760 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 15.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -592.187125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.187125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352621 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -164.314646 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -50.908 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: 67 Temperature: 0.950000 Total energy: -591.917205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007951 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.004 local terms energy: -161.187435 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -50.223 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -582.283489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520111 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.001 local terms energy: -158.409215 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -49.033 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -547.033490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.033490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190572 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.398 local terms energy: -142.338738 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -577.538496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654018 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.001 local terms energy: -157.982230 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -514.004323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.004323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.177957 (E_RNA) where: Base-Base interactions energy: -372.772 where: short stacking energy: -140.098 Base-Backbone interact. energy: 2.212 local terms energy: -144.618147 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -42.317 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -531.282292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.282292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.997223 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.551 local terms energy: -144.595170 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -491.136261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.136261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.456676 (E_RNA) where: Base-Base interactions energy: -361.678 where: short stacking energy: -138.482 Base-Backbone interact. energy: 0.171 local terms energy: -131.949596 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -459.777932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.777932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.747764 (E_RNA) where: Base-Base interactions energy: -356.001 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.026 local terms energy: -119.257871 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 14.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -375.666754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.666754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.907175 (E_RNA) where: Base-Base interactions energy: -278.635 where: short stacking energy: -117.390 Base-Backbone interact. energy: 1.554 local terms energy: -115.826524 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 17.240 (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: 68 Temperature: 0.900000 Total energy: -592.115780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272250 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.158 local terms energy: -161.899435 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -588.840180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.840180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.034714 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.124 local terms energy: -155.308403 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -564.085723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.085723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321248 (E_RNA) where: Base-Base interactions energy: -415.194 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.054 local terms energy: -149.073125 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -549.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184323 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -150.374 Base-Backbone interact. energy: 2.713 local terms energy: -150.019095 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -575.276436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842216 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.001 local terms energy: -155.326461 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -514.585450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.585450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.023268 (E_RNA) where: Base-Base interactions energy: -379.010 where: short stacking energy: -142.422 Base-Backbone interact. energy: 6.407 local terms energy: -142.421241 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -40.236 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -541.738405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.738405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258124 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.248 local terms energy: -144.768752 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -43.004 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -474.640340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.640340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.237438 (E_RNA) where: Base-Base interactions energy: -357.364 where: short stacking energy: -125.032 Base-Backbone interact. energy: -0.252 local terms energy: -117.621219 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -468.679787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.679787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.815376 (E_RNA) where: Base-Base interactions energy: -350.608 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.088 local terms energy: -128.592239 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -386.242237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.242237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.620627 (E_RNA) where: Base-Base interactions energy: -280.347 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.336 local terms energy: -115.936962 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 10.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -596.453847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.453847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953819 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.000 local terms energy: -166.687114 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -582.532147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703090 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.002 local terms energy: -157.770463 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -583.510797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.510797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529671 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -146.607015 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -579.732728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890908 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.002 local terms energy: -154.875594 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -542.926783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.926783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141722 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -152.385 Base-Backbone interact. energy: 0.534 local terms energy: -143.064608 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -44.836 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -542.303955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.303955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788986 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.024 local terms energy: -141.364544 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -41.351 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -513.308875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.308875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.855864 (E_RNA) where: Base-Base interactions energy: -371.504 where: short stacking energy: -138.191 Base-Backbone interact. energy: 1.767 local terms energy: -144.118524 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -41.047 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -489.093486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.093486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.983612 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.146 local terms energy: -119.314064 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 1.890 (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: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -471.142945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.142945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.865743 (E_RNA) where: Base-Base interactions energy: -364.220 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.009 local terms energy: -117.878949 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -401.176081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.176081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.001592 (E_RNA) where: Base-Base interactions energy: -295.336 where: short stacking energy: -105.787 Base-Backbone interact. energy: -0.649 local terms energy: -112.016427 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 6.826 (S_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: 70 Temperature: 0.900000 Total energy: -594.356833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606413 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.002 local terms energy: -167.421987 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -591.079220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698314 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.001 local terms energy: -162.649118 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.017 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -581.008477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191936 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.122 local terms energy: -157.906060 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.112 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: 70 Temperature: 1.050000 Total energy: -579.073531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.073531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.271492 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.046 local terms energy: -160.253254 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -540.233955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.233955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.474408 (E_RNA) where: Base-Base interactions energy: -391.312 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.199 local terms energy: -149.006205 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -530.327576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.327576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.725627 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.288 local terms energy: -147.028798 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -45.877 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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -443.365906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.365906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.347998 (E_RNA) where: Base-Base interactions energy: -332.276 where: short stacking energy: -118.084 Base-Backbone interact. energy: 1.015 local terms energy: -113.087033 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -31.853 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -491.193446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.424352 (E_RNA) where: Base-Base interactions energy: -367.047 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.798 local terms energy: -127.579126 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -420.192234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.192234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.235855 (E_RNA) where: Base-Base interactions energy: -300.540 where: short stacking energy: -104.559 Base-Backbone interact. energy: 0.923 local terms energy: -128.618490 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 8.044 (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: 70 Temperature: 1.350000 Total energy: -457.553792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.553792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.035094 (E_RNA) where: Base-Base interactions energy: -340.128 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.604 local terms energy: -130.303186 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -596.690400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.690400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187003 (E_RNA) where: Base-Base interactions energy: -433.929 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.042 local terms energy: -163.216751 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.640 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -593.979460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.164745 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.001 local terms energy: -158.607965 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -579.736705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380971 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.009 local terms energy: -158.158300 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -548.967950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302746 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.126 local terms energy: -148.430488 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -43.725 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -570.998665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.998665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355886 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.011 local terms energy: -150.241490 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -538.085347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.085347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.368722 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.243 local terms energy: -135.400380 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -479.840962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.840962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.848079 (E_RNA) where: Base-Base interactions energy: -353.813 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.290 local terms energy: -126.745281 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -500.585955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.585955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.170099 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -134.274 Base-Backbone interact. energy: -1.171 local terms energy: -133.815324 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -407.949590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.949590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.883164 (E_RNA) where: Base-Base interactions energy: -299.938 where: short stacking energy: -120.184 Base-Backbone interact. energy: 1.963 local terms energy: -122.908562 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 12.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -469.201635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.201635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.670642 (E_RNA) where: Base-Base interactions energy: -354.997 where: short stacking energy: -136.710 Base-Backbone interact. energy: -0.081 local terms energy: -133.032608 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 17.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -597.367218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.367218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382495 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.002 local terms energy: -164.846694 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -594.576567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.917327 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.003 local terms energy: -167.429197 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -564.113944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.507569 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.507 local terms energy: -154.716766 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -570.875426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240134 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.000 local terms energy: -161.941818 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -580.734150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210462 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.001 local terms energy: -164.386057 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -554.249772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.249772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.978161 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -151.492 Base-Backbone interact. energy: 1.133 local terms energy: -152.556309 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -48.939 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -516.082387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.082387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.624718 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.852 local terms energy: -133.911530 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -42.051 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: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -470.491457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.491457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282860 (E_RNA) where: Base-Base interactions energy: -342.007 where: short stacking energy: -123.293 Base-Backbone interact. energy: -0.644 local terms energy: -129.631892 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -483.075115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.075115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.484461 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -139.112 Base-Backbone interact. energy: 0.468 local terms energy: -133.874385 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 18.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -420.027230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.027230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.467109 (E_RNA) where: Base-Base interactions energy: -312.131 where: short stacking energy: -123.022 Base-Backbone interact. energy: -0.212 local terms energy: -117.123816 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 9.440 (S_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: -600.366792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.366792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.571677 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.001 local terms energy: -166.269604 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.572 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: 73 Temperature: 0.950000 Total energy: -590.595042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857917 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.012 local terms energy: -162.368554 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -560.889840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011114 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.120 local terms energy: -148.724531 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -46.000 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -581.964597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294305 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.000 local terms energy: -160.198417 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -573.617815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.617815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796471 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.003 local terms energy: -156.783723 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -568.080061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859799 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -155.016 Base-Backbone interact. energy: 0.117 local terms energy: -159.759702 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -46.954 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -510.948170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.948170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.338249 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.996 local terms energy: -129.716694 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -467.331568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.331568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.515338 (E_RNA) where: Base-Base interactions energy: -346.018 where: short stacking energy: -127.874 Base-Backbone interact. energy: -0.485 local terms energy: -140.012050 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 19.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -478.297979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.297979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.191317 (E_RNA) where: Base-Base interactions energy: -358.691 where: short stacking energy: -126.846 Base-Backbone interact. energy: 0.312 local terms energy: -120.812271 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -439.936381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.936381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.544180 (E_RNA) where: Base-Base interactions energy: -316.035 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.208 local terms energy: -132.301647 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -593.625559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.625559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930124 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.005 local terms energy: -175.686734 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -592.621336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.621336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952940 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.070 local terms energy: -164.399370 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.321 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -582.598588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939140 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.001 local terms energy: -158.341923 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -553.462541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.462541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821420 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.081 local terms energy: -149.608663 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -565.867058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200420 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.043 local terms energy: -149.053076 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -560.349358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657958 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.003 local terms energy: -144.435475 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -501.544613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.544613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082016 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.450 local terms energy: -132.126785 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 17.537 (S_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: -485.440622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.440622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.713562 (E_RNA) where: Base-Base interactions energy: -353.284 where: short stacking energy: -127.990 Base-Backbone interact. energy: -1.468 local terms energy: -132.962355 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -466.470989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.470989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.382618 (E_RNA) where: Base-Base interactions energy: -336.650 where: short stacking energy: -128.655 Base-Backbone interact. energy: -0.332 local terms energy: -133.399916 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -431.365169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.365169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642454 (E_RNA) where: Base-Base interactions energy: -324.810 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.294 local terms energy: -114.538316 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -593.016866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.121371 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.001 local terms energy: -158.623825 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -590.739322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.739322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098117 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.002 local terms energy: -166.952261 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -595.662432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.872401 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.000 local terms energy: -167.760575 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -571.581730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.581730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.651458 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.002 local terms energy: -150.163076 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -47.992 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -552.474051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.636637 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.660 local terms energy: -152.259723 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -569.006335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.479866 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.000 local terms energy: -156.824522 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -52.098 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -495.533992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.533992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.152294 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.106 local terms energy: -131.031742 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 19.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -491.344163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.344163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.854414 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.348 local terms energy: -117.405070 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -478.255644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.255644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456898 (E_RNA) where: Base-Base interactions energy: -357.623 where: short stacking energy: -130.881 Base-Backbone interact. energy: 1.308 local terms energy: -123.142083 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -448.745339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.745339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.401914 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -124.807 Base-Backbone interact. energy: 0.728 local terms energy: -118.463304 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 10.657 (S_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: 76 Temperature: 0.900000 Total energy: -599.861114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897462 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.016 local terms energy: -164.677742 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -598.479935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.724419 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.001 local terms energy: -160.481880 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.800 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -581.790635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180595 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.007 local terms energy: -155.673505 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -48.504 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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -577.572549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787693 (E_RNA) where: Base-Base interactions energy: -426.280 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.012 local terms energy: -151.495053 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -566.893347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081817 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.280 local terms energy: -146.047931 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -539.918022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.918022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152795 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.399 local terms energy: -137.313241 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -496.521325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.521325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.039283 (E_RNA) where: Base-Base interactions energy: -372.063 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.441 local terms energy: -146.534678 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 22.518 (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: 76 Temperature: 1.250000 Total energy: -481.154729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.154729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.828045 (E_RNA) where: Base-Base interactions energy: -353.400 where: short stacking energy: -130.313 Base-Backbone interact. energy: -0.163 local terms energy: -128.264737 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -480.876644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.876644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.846481 (E_RNA) where: Base-Base interactions energy: -353.643 where: short stacking energy: -131.351 Base-Backbone interact. energy: 0.705 local terms energy: -128.908139 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -461.352112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.352112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.450794 (E_RNA) where: Base-Base interactions energy: -335.658 where: short stacking energy: -128.283 Base-Backbone interact. energy: 1.070 local terms energy: -138.134714 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 11.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -590.864418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052865 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.004 local terms energy: -161.356474 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -592.931394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119755 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.001 local terms energy: -165.111606 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -585.144563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322718 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.001 local terms energy: -159.295899 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -577.469180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565405 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -158.726097 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -568.146166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.146166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390995 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.002 local terms energy: -162.571881 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.818 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -542.858551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.858551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.280190 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.327 local terms energy: -137.234771 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -495.746557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.746557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.697511 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.584 local terms energy: -146.143089 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 22.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -480.188218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.188218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.410924 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -126.426 Base-Backbone interact. energy: 0.085 local terms energy: -133.408741 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -477.832219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.832219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.602693 (E_RNA) where: Base-Base interactions energy: -353.243 where: short stacking energy: -132.284 Base-Backbone interact. energy: -1.323 local terms energy: -126.036138 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 2.770 (S_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: 77 Temperature: 1.350000 Total energy: -451.375252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.375252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.620442 (E_RNA) where: Base-Base interactions energy: -348.039 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.087 local terms energy: -114.493815 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 11.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -596.214513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470693 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.001 local terms energy: -166.376198 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -591.904751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.904751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507767 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.000 local terms energy: -166.031046 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.463 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -586.887913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195222 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.000 local terms energy: -156.867506 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -576.995796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.995796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187242 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.003 local terms energy: -161.802833 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.315 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -545.357759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.357759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.650420 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.505 local terms energy: -142.402805 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -43.843 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: 78 Temperature: 1.150000 Total energy: -559.363802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.363802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863040 (E_RNA) where: Base-Base interactions energy: -417.486 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.123 local terms energy: -144.317894 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -494.501278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.501278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.170941 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -136.330 Base-Backbone interact. energy: 3.103 local terms energy: -124.253956 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -492.526778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.526778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.988251 (E_RNA) where: Base-Base interactions energy: -374.232 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.069 local terms energy: -140.098056 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 21.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -487.508325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.801675 (E_RNA) where: Base-Base interactions energy: -368.906 where: short stacking energy: -130.538 Base-Backbone interact. energy: 1.983 local terms energy: -120.878555 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -449.553151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.553151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541690 (E_RNA) where: Base-Base interactions energy: -352.743 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.469 local terms energy: -102.330165 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -601.326360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.326360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475388 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.003 local terms energy: -167.690875 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.047 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -593.783746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.783746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.088060 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.001 local terms energy: -167.845644 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -579.378113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.667286 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.001 local terms energy: -150.828075 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.861 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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -577.253805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.253805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393608 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.003 local terms energy: -154.770201 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -546.575812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.575812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808666 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.332 local terms energy: -144.780644 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -565.294563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.294563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321698 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.001 local terms energy: -146.554645 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -500.835917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.835917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.913498 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -136.349 Base-Backbone interact. energy: -1.121 local terms energy: -137.282026 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 4.078 (S_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: -472.504177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.504177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.393548 (E_RNA) where: Base-Base interactions energy: -367.144 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.021 local terms energy: -121.228504 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 15.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -484.246108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.246108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.190447 (E_RNA) where: Base-Base interactions energy: -360.166 where: short stacking energy: -134.076 Base-Backbone interact. energy: -1.919 local terms energy: -124.105826 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -462.975751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.975751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.681319 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.120 local terms energy: -117.198042 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 1.706 (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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -603.273425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501038 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.003 local terms energy: -169.223308 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -596.340950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554883 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.123 local terms energy: -164.902417 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.616 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -580.684657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.684657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.111622 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.001 local terms energy: -162.881361 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -582.102519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209204 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.164 local terms energy: -153.246290 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.673 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -567.172825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279028 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.001 local terms energy: -141.320206 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -548.063438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.099187 (E_RNA) where: Base-Base interactions energy: -408.821 where: short stacking energy: -148.276 Base-Backbone interact. energy: 0.863 local terms energy: -140.141254 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -43.225 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -487.499379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.499379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.334457 (E_RNA) where: Base-Base interactions energy: -369.891 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.005 local terms energy: -133.438661 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 15.835 (S_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: 80 Temperature: 1.250000 Total energy: -497.915531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.053375 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.421 local terms energy: -136.323351 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -496.626014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.626014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.594946 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.673 local terms energy: -135.885863 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -472.183011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.183011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.022093 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -133.391 Base-Backbone interact. energy: 1.973 local terms energy: -117.868995 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 4.839 (S_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: 81 Temperature: 0.900000 Total energy: -603.610681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734121 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.007 local terms energy: -167.920733 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -595.147995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.147995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205417 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.002 local terms energy: -167.189266 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.335 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: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -585.090181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.090181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274023 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.017 local terms energy: -161.508573 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -52.035 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: 81 Temperature: 1.050000 Total energy: -575.467763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672606 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.001 local terms energy: -157.538309 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -575.108120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.108120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.224134 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.010 local terms energy: -151.295217 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -543.561034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.561034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.879770 (E_RNA) where: Base-Base interactions energy: -399.173 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.265 local terms energy: -144.441843 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -500.619661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.280635 (E_RNA) where: Base-Base interactions energy: -385.056 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.007 local terms energy: -130.217646 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 14.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -523.309929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.309929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.501681 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.003 local terms energy: -123.110796 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -481.189961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.189961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.881348 (E_RNA) where: Base-Base interactions energy: -355.222 where: short stacking energy: -126.424 Base-Backbone interact. energy: 0.368 local terms energy: -131.027298 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -486.426876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.426876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.358623 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -136.536 Base-Backbone interact. energy: 3.823 local terms energy: -121.271470 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -598.243730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.243730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532030 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.001 local terms energy: -159.575035 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.261 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: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -585.520536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655399 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.001 local terms energy: -158.323219 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -573.587865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470581 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.005 local terms energy: -152.173767 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.366 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -579.042075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.042075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235781 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.042 local terms energy: -155.123615 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -545.754649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049005 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.401 local terms energy: -143.666296 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -44.494 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -564.406643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.406643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.719816 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.024 local terms energy: -154.250662 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -524.002783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.587918 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.044 local terms energy: -121.936371 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -496.920854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.920854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.393407 (E_RNA) where: Base-Base interactions energy: -377.359 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.004 local terms energy: -138.030059 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 18.473 (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: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -477.690226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.690226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.747235 (E_RNA) where: Base-Base interactions energy: -356.609 where: short stacking energy: -129.356 Base-Backbone interact. energy: 0.206 local terms energy: -122.344473 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -452.063746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.063746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.555450 (E_RNA) where: Base-Base interactions energy: -338.270 where: short stacking energy: -120.828 Base-Backbone interact. energy: 1.542 local terms energy: -116.826954 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -600.210455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.210455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.310203 (E_RNA) where: Base-Base interactions energy: -440.834 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.003 local terms energy: -159.553770 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -589.796189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892746 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.241 local terms energy: -167.140904 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -586.901340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989101 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.002 local terms energy: -153.554214 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -577.433746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.573274 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -159.776 Base-Backbone interact. energy: 0.004 local terms energy: -162.242902 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -553.688948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.688948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.008886 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.312 local terms energy: -151.613481 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -566.180112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851435 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.004 local terms energy: -155.191356 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.592 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: 83 Temperature: 1.200000 Total energy: -547.426595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.426595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529321 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.002 local terms energy: -135.154695 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -487.124647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.799962 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -141.232 Base-Backbone interact. energy: 2.974 local terms energy: -128.168094 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -479.975985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.975985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.972359 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.015 local terms energy: -139.523165 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 17.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -452.786880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.786880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.847844 (E_RNA) where: Base-Base interactions energy: -333.086 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.128 local terms energy: -121.633702 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -607.317767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510321 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.001 local terms energy: -173.301482 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -601.690640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747452 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.000 local terms energy: -167.061525 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -50.062 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -584.717316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.717316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.958018 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.124 local terms energy: -157.727740 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -578.011945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412599 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -162.018 Base-Backbone interact. energy: 2.191 local terms energy: -164.283361 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -549.339165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.339165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.746943 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.639 local terms energy: -147.602234 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -561.251714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489041 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.454 local terms energy: -150.813139 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -541.256486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.256486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.922256 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.016 local terms energy: -139.632161 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -488.929077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.895984 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -138.939 Base-Backbone interact. energy: 2.595 local terms energy: -136.587018 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 3.967 (S_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: 84 Temperature: 1.300000 Total energy: -465.616146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.616146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.711712 (E_RNA) where: Base-Base interactions energy: -338.866 where: short stacking energy: -125.457 Base-Backbone interact. energy: -1.624 local terms energy: -136.221560 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 11.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -457.035574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.035574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299485 (E_RNA) where: Base-Base interactions energy: -348.902 where: short stacking energy: -138.874 Base-Backbone interact. energy: -0.030 local terms energy: -128.781695 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 20.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -601.842628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121591 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -166.091 Base-Backbone interact. energy: 0.321 local terms energy: -172.166735 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.130 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -584.868851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007897 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.004 local terms energy: -161.109824 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -584.026237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.180319 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.007 local terms energy: -157.739144 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.865 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -553.787399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.099546 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.503 local terms energy: -142.007056 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -581.303928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525375 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -151.939682 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -557.351257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.351257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578128 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.003 local terms energy: -148.312870 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -565.185647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.587158 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.318 local terms energy: -161.710039 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -495.533215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.533215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023459 (E_RNA) where: Base-Base interactions energy: -365.696 where: short stacking energy: -138.934 Base-Backbone interact. energy: -0.264 local terms energy: -131.063498 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -468.099169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.099169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.839703 (E_RNA) where: Base-Base interactions energy: -353.313 where: short stacking energy: -133.056 Base-Backbone interact. energy: 2.244 local terms energy: -120.770721 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -443.920394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.920394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.994275 (E_RNA) where: Base-Base interactions energy: -340.821 where: short stacking energy: -133.297 Base-Backbone interact. energy: -0.225 local terms energy: -126.947738 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 24.074 (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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -595.488943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.779480 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.000 local terms energy: -164.402594 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -590.318866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545956 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.000 local terms energy: -166.463042 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -584.553065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.553065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668592 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.021 local terms energy: -157.185312 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.771 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -551.931914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.931914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220254 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.265 local terms energy: -146.869644 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -562.604361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.781000 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.001 local terms energy: -152.413994 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -575.303618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.303618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894075 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.020 local terms energy: -160.161096 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -552.773305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.573755 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.001 local terms energy: -148.171802 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -481.134352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.134352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.456474 (E_RNA) where: Base-Base interactions energy: -352.663 where: short stacking energy: -127.534 Base-Backbone interact. energy: 4.849 local terms energy: -134.641777 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -40.283 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -459.786482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.786482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.598125 (E_RNA) where: Base-Base interactions energy: -349.007 where: short stacking energy: -136.362 Base-Backbone interact. energy: 1.195 local terms energy: -131.895373 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 19.812 (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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -474.927720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.927720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.308701 (E_RNA) where: Base-Base interactions energy: -343.470 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.773 local terms energy: -133.065938 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -595.674753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.674753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932066 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.044 local terms energy: -161.071690 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -599.488260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.621484 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -170.953845 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -49.813 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: 87 Temperature: 1.000000 Total energy: -580.312716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.312716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381520 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.253 local terms energy: -150.909800 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -571.886314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.886314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.390115 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.001 local terms energy: -168.170538 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -543.756381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.105187 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.426 local terms energy: -139.898666 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -46.399 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -553.533150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944241 (E_RNA) where: Base-Base interactions energy: -413.577 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.001 local terms energy: -141.366316 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -565.398286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919193 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.007 local terms energy: -151.287536 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -480.898542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.898542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993603 (E_RNA) where: Base-Base interactions energy: -362.840 where: short stacking energy: -138.016 Base-Backbone interact. energy: 1.227 local terms energy: -141.379921 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 22.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -486.885151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.885151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.508532 (E_RNA) where: Base-Base interactions energy: -358.906 where: short stacking energy: -133.102 Base-Backbone interact. energy: -0.474 local terms energy: -129.128404 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -36.513 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -476.882726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.882726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.710839 (E_RNA) where: Base-Base interactions energy: -356.020 where: short stacking energy: -131.579 Base-Backbone interact. energy: 5.238 local terms energy: -126.928388 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -603.686221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.686221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782279 (E_RNA) where: Base-Base interactions energy: -444.157 where: short stacking energy: -170.149 Base-Backbone interact. energy: 0.482 local terms energy: -160.250431 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -595.063978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106474 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.000 local terms energy: -164.542042 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -583.345906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.345906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.536566 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.001 local terms energy: -164.980212 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.651 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -581.985042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240946 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.001 local terms energy: -158.291409 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -568.562471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652696 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.009 local terms energy: -149.584422 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -550.384911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936104 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.297 local terms energy: -133.658468 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -565.841104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.259961 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.001 local terms energy: -153.035592 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.434 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -493.797694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.007961 (E_RNA) where: Base-Base interactions energy: -378.690 where: short stacking energy: -146.353 Base-Backbone interact. energy: 0.343 local terms energy: -137.660259 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 22.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -482.916330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.916330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.951578 (E_RNA) where: Base-Base interactions energy: -352.873 where: short stacking energy: -128.162 Base-Backbone interact. energy: -0.316 local terms energy: -133.762722 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -486.491737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.491737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.787474 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.224 local terms energy: -134.255568 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -591.134590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.134590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.458698 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.013 local terms energy: -171.052042 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -580.795552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.896670 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.001 local terms energy: -157.069177 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -582.919364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.919364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183330 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.003 local terms energy: -157.771580 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -588.364421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493540 (E_RNA) where: Base-Base interactions energy: -428.081 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.000 local terms energy: -160.411879 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -50.036 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: 89 Temperature: 1.100000 Total energy: -574.116673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668865 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.001 local terms energy: -159.944007 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -559.639293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.639293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.042186 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.002 local terms energy: -152.209103 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -522.497197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.497197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.546725 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.390 local terms energy: -140.625997 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -483.407131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.407131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.842599 (E_RNA) where: Base-Base interactions energy: -358.425 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.700 local terms energy: -125.717325 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -39.724 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -465.898370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.898370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.088123 (E_RNA) where: Base-Base interactions energy: -362.845 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.002 local terms energy: -121.240972 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -41.479 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -465.608288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.608288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.940822 (E_RNA) where: Base-Base interactions energy: -335.425 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.859 local terms energy: -133.996882 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -590.855433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055189 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.575 local terms energy: -162.725595 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.312 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -592.227595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.227595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529760 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.004 local terms energy: -167.188328 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -583.780785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.780785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.136448 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.043 local terms energy: -165.054400 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.936 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -575.618625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912232 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.003 local terms energy: -158.192085 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -564.202278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.202278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588623 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.002 local terms energy: -148.637656 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -556.131685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.131685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.510700 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.043 local terms energy: -139.266438 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -518.542636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.542636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.897762 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -145.199 Base-Backbone interact. energy: 1.959 local terms energy: -130.461653 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -485.929216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.929216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.571182 (E_RNA) where: Base-Base interactions energy: -362.072 where: short stacking energy: -139.045 Base-Backbone interact. energy: 0.187 local terms energy: -128.685800 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -475.221037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.221037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.921718 (E_RNA) where: Base-Base interactions energy: -350.783 where: short stacking energy: -134.607 Base-Backbone interact. energy: -0.657 local terms energy: -140.481335 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 16.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -440.786665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.786665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.944235 (E_RNA) where: Base-Base interactions energy: -331.466 where: short stacking energy: -110.629 Base-Backbone interact. energy: -0.126 local terms energy: -110.352612 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -588.759880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.759880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254474 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.002 local terms energy: -158.310962 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -50.426 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: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -585.985974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021344 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.001 local terms energy: -161.423804 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -590.710987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.710987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845642 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.001 local terms energy: -170.504446 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -580.940682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.940682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.329723 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.002 local terms energy: -159.546977 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -554.574949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.753223 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.001 local terms energy: -137.831588 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -564.764586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.990729 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.002 local terms energy: -149.516945 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -526.913914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.684178 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.233 local terms energy: -132.711459 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -492.694317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.694317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.109219 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.554 local terms energy: -144.423763 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 20.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -471.496625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.496625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.226834 (E_RNA) where: Base-Base interactions energy: -349.043 where: short stacking energy: -127.427 Base-Backbone interact. energy: 1.008 local terms energy: -124.191254 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -41.000 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: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -464.698993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.698993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.642704 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.679 local terms energy: -114.865378 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -591.868218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015809 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.006 local terms energy: -156.486379 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -585.009374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.009374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273283 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.046 local terms energy: -155.565803 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -588.345996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702348 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.003 local terms energy: -162.453665 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -579.014550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358491 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.580 local terms energy: -159.041779 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -563.231582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.231582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684170 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.003 local terms energy: -149.295768 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -548.459304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.459304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.854649 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.167 local terms energy: -152.272751 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -46.499 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -542.109227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400489 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.246 local terms energy: -143.019413 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -490.834370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.834370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.705121 (E_RNA) where: Base-Base interactions energy: -362.805 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.083 local terms energy: -145.817093 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 17.871 (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: 92 Temperature: 1.300000 Total energy: -480.999805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.999805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.515517 (E_RNA) where: Base-Base interactions energy: -355.938 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.081 local terms energy: -127.496113 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -39.425 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -469.843298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.843298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415996 (E_RNA) where: Base-Base interactions energy: -348.727 where: short stacking energy: -126.672 Base-Backbone interact. energy: -1.040 local terms energy: -120.648978 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -35.855 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.561781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.561781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.680855 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.247 local terms energy: -168.073038 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -584.845974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071429 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.002 local terms energy: -164.677265 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.766 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -585.876417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.876417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571904 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.126 local terms energy: -157.729298 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -575.271652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670140 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.004 local terms energy: -155.752730 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -49.477 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: 93 Temperature: 1.100000 Total energy: -569.657537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.657537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982057 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.163 local terms energy: -155.207603 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.397 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -557.390900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492696 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.180 local terms energy: -150.370383 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -538.547128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.547128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036796 (E_RNA) where: Base-Base interactions energy: -400.704 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.668 local terms energy: -137.665280 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -470.776110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.619152 (E_RNA) where: Base-Base interactions energy: -354.688 where: short stacking energy: -129.459 Base-Backbone interact. energy: -1.367 local terms energy: -117.285549 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -484.508016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.508016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.915080 (E_RNA) where: Base-Base interactions energy: -364.585 where: short stacking energy: -140.652 Base-Backbone interact. energy: 0.332 local terms energy: -138.662217 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 18.407 (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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -466.729836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.729836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614084 (E_RNA) where: Base-Base interactions energy: -342.143 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.998 local terms energy: -131.472862 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -599.602066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.819181 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.157 local terms energy: -167.788627 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -52.876 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: 94 Temperature: 0.950000 Total energy: -583.058382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138268 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.041 local terms energy: -155.910997 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -48.698 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -589.941036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.941036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282631 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.001 local terms energy: -162.897841 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -569.451033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.451033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790609 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.038 local terms energy: -154.258044 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.033 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: 94 Temperature: 1.100000 Total energy: -563.705237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.705237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899501 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -153.814 Base-Backbone interact. energy: 1.630 local terms energy: -155.081630 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -554.856446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.856446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.184987 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.001 local terms energy: -146.019805 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.428 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: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -532.601233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.601233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605000 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.235 local terms energy: -143.357576 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -493.531398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.531398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.796120 (E_RNA) where: Base-Base interactions energy: -361.437 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.678 local terms energy: -133.680877 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -457.925698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.925698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.788503 (E_RNA) where: Base-Base interactions energy: -354.633 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.764 local terms energy: -104.391092 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 1.863 (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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -456.992681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.992681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.610055 (E_RNA) where: Base-Base interactions energy: -356.135 where: short stacking energy: -134.683 Base-Backbone interact. energy: -0.004 local terms energy: -121.470752 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -10.189 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 20.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -600.241741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.387841 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.001 local terms energy: -171.617124 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -585.340071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872427 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.001 local terms energy: -162.121200 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -50.123 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -579.588655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823781 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.000 local terms energy: -158.964113 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.431 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -570.901169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.901169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141461 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.002 local terms energy: -144.068201 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -52.289 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -574.915633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.057065 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.002 local terms energy: -152.400832 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -545.803473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.803473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016026 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -147.074 Base-Backbone interact. energy: -0.537 local terms energy: -149.747165 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -543.955743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.706019 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.001 local terms energy: -140.677115 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -50.623 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: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -478.289055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.289055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.155977 (E_RNA) where: Base-Base interactions energy: -349.370 where: short stacking energy: -119.857 Base-Backbone interact. energy: 0.343 local terms energy: -131.129268 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -487.161953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.161953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.548389 (E_RNA) where: Base-Base interactions energy: -358.383 where: short stacking energy: -136.857 Base-Backbone interact. energy: 0.236 local terms energy: -130.400503 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -41.568 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: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -479.444331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.851966 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -143.778 Base-Backbone interact. energy: -0.009 local terms energy: -141.576152 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 26.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -590.242546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528150 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.002 local terms energy: -169.018650 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -51.455 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: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -584.712433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.985266 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.004 local terms energy: -158.630344 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -583.493969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654171 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -159.679359 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.372 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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -579.455049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815141 (E_RNA) where: Base-Base interactions energy: -418.067 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.001 local terms energy: -161.747436 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -559.009591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.009591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310269 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.005 local terms energy: -154.362387 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.974 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -543.174840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.971747 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.400 local terms energy: -152.660916 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -553.268829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.268829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.458622 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.123 local terms energy: -152.163498 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -492.877069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.877069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580759 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -133.902 Base-Backbone interact. energy: -0.494 local terms energy: -117.745191 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -487.939244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.939244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.389813 (E_RNA) where: Base-Base interactions energy: -369.393 where: short stacking energy: -134.025 Base-Backbone interact. energy: 0.863 local terms energy: -123.859426 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -466.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.547545 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.002 local terms energy: -128.741965 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 29.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -591.924869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.032868 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.041 local terms energy: -158.443426 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -601.284240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566088 (E_RNA) where: Base-Base interactions energy: -422.157 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.002 local terms energy: -179.407142 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -579.625165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.625165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936864 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.001 local terms energy: -160.781245 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -579.804537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.804537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.095169 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -159.376 Base-Backbone interact. energy: 1.000 local terms energy: -158.030820 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.312 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -572.395547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053921 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.002 local terms energy: -151.532759 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -551.156467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.156467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328336 (E_RNA) where: Base-Base interactions energy: -402.263 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.046 local terms energy: -149.019274 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -535.791503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.086986 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.201 local terms energy: -148.659211 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -492.158624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.158624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.869358 (E_RNA) where: Base-Base interactions energy: -349.181 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.946 local terms energy: -142.743196 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -41.283 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: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -460.164920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.164920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.948765 (E_RNA) where: Base-Base interactions energy: -339.793 where: short stacking energy: -126.998 Base-Backbone interact. energy: 0.873 local terms energy: -129.028553 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -446.465273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.465273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.673605 (E_RNA) where: Base-Base interactions energy: -337.494 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.178 local terms energy: -140.569384 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 30.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -604.387069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747304 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.001 local terms energy: -173.156444 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -587.185510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.185510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485264 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.001 local terms energy: -157.956146 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -574.524406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.524406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.653179 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.001 local terms energy: -153.428308 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -563.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701901 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.009 local terms energy: -145.992818 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -564.846062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.846062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.249900 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.001 local terms energy: -148.791041 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -556.964754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.964754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505071 (E_RNA) where: Base-Base interactions energy: -405.573 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.001 local terms energy: -151.930817 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.454 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -519.452705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.452705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.654707 (E_RNA) where: Base-Base interactions energy: -382.363 where: short stacking energy: -139.846 Base-Backbone interact. energy: 0.606 local terms energy: -138.897243 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -518.075646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.075646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.626095 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.327 local terms energy: -131.178284 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -494.193048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.193048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.465251 (E_RNA) where: Base-Base interactions energy: -378.370 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.009 local terms energy: -142.085698 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 26.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -467.563769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.563769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.218055 (E_RNA) where: Base-Base interactions energy: -338.932 where: short stacking energy: -121.885 Base-Backbone interact. energy: -0.031 local terms energy: -134.254810 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -599.108324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411879 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.000 local terms energy: -169.983646 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -52.409 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -590.863414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.863414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015974 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.000 local terms energy: -157.731759 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.488 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -578.618145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680245 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.001 local terms energy: -141.343575 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -571.223546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.223546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460122 (E_RNA) where: Base-Base interactions energy: -423.955 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.001 local terms energy: -147.504283 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -575.769552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975174 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.150 local terms energy: -153.379090 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -565.210478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.210478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.507733 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.001 local terms energy: -150.106302 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -504.289339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.289339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.601544 (E_RNA) where: Base-Base interactions energy: -357.596 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.742 local terms energy: -147.263388 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -499.162683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.162683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.166278 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.008 local terms energy: -144.751178 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 28.004 (S_DIST_RNA) chem. 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: -519.603235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.603235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.928164 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.293 local terms energy: -129.830548 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -459.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.875733 (E_RNA) where: Base-Base interactions energy: -340.353 where: short stacking energy: -120.801 Base-Backbone interact. energy: 1.270 local terms energy: -124.792855 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.422949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.422949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.629729 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.012 local terms energy: -171.409818 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -594.872729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041992 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -164.235155 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -585.360229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.360229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539634 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.002 local terms energy: -154.962400 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -569.566066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.566066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.608094 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.002 local terms energy: -149.560763 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -565.523832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.523832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908119 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.656 local terms energy: -153.220496 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -560.923888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426516 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.004 local terms energy: -154.272168 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.974 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -501.365777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.365777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.166528 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.417 local terms energy: -124.463988 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.197 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -486.125236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.125236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.457648 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.160 local terms energy: -129.041230 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 25.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -509.599000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.599000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.450868 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.613 local terms energy: -139.284791 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -40.866 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -447.006521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.006521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.554376 (E_RNA) where: Base-Base interactions energy: -337.946 where: short stacking energy: -127.380 Base-Backbone interact. energy: 0.581 local terms energy: -118.510612 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -598.781868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.781868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.890408 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.004 local terms energy: -174.593111 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -585.869578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.951830 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.004 local terms energy: -163.097825 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -576.273989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708653 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.002 local terms energy: -156.109484 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -51.158 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -579.611136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.611136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839712 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.001 local terms energy: -158.595396 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -555.017940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525039 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.001 local terms energy: -153.733326 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -47.563 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -555.914131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071316 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.132 local terms energy: -142.862681 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -50.109 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -492.918821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.918821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.863429 (E_RNA) where: Base-Base interactions energy: -353.908 where: short stacking energy: -122.678 Base-Backbone interact. energy: 0.590 local terms energy: -140.545179 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -37.115 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -533.089934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.089934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256719 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.785 local terms energy: -128.217923 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -460.910735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.910735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108768 (E_RNA) where: Base-Base interactions energy: -362.314 where: short stacking energy: -136.641 Base-Backbone interact. energy: -0.002 local terms energy: -124.791978 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 26.198 (S_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: 101 Temperature: 1.350000 Total energy: -456.628997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.628997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.794748 (E_RNA) where: Base-Base interactions energy: -333.178 where: short stacking energy: -133.537 Base-Backbone interact. energy: 0.467 local terms energy: -131.083932 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -593.189643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.189643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485018 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -169.059402 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.830 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: 102 Temperature: 0.950000 Total energy: -597.105409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503826 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.122 local terms energy: -164.892874 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -589.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331843 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.173 local terms energy: -159.649642 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -584.128315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230586 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.002 local terms energy: -162.594637 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.049 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -569.836077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.836077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001998 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.239 local terms energy: -163.162939 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.916 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -546.913838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.470338 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.001 local terms energy: -148.363439 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -46.118 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: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -539.523499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.523499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.887525 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.283 local terms energy: -148.018236 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -483.764864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.764864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.546048 (E_RNA) where: Base-Base interactions energy: -357.818 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.296 local terms energy: -128.431903 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -475.957477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.957477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.323165 (E_RNA) where: Base-Base interactions energy: -359.490 where: short stacking energy: -128.114 Base-Backbone interact. energy: -1.557 local terms energy: -116.136860 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -444.516289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.516289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.556701 (E_RNA) where: Base-Base interactions energy: -360.776 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.016 local terms energy: -108.764942 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -9.220 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 25.040 (S_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: -592.397059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.397059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589835 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.000 local terms energy: -162.134944 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -607.894294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.894294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.969613 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.006 local terms energy: -169.442727 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -583.840892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.840892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977837 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.002 local terms energy: -157.377438 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.218 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -576.375182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.797208 (E_RNA) where: Base-Base interactions energy: -418.596 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.001 local terms energy: -158.285635 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -560.916059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.916059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184717 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.248 local terms energy: -147.553449 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -537.952635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.952635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.872359 (E_RNA) where: Base-Base interactions energy: -395.614 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.316 local terms energy: -142.942631 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -547.655577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.655577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725619 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.002 local terms energy: -142.795925 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -499.765768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875048 (E_RNA) where: Base-Base interactions energy: -355.896 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.148 local terms energy: -145.831027 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 2.109 (S_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: 103 Temperature: 1.300000 Total energy: -466.711478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.067228 (E_RNA) where: Base-Base interactions energy: -344.161 where: short stacking energy: -135.294 Base-Backbone interact. energy: -2.140 local terms energy: -130.766739 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 10.356 (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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -469.460769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.460769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.200245 (E_RNA) where: Base-Base interactions energy: -339.510 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.001 local terms energy: -154.689477 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 24.739 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -595.550070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.550070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594508 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.002 local terms energy: -171.036537 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -582.232441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349009 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.002 local terms energy: -158.680383 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.030 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: 104 Temperature: 1.000000 Total energy: -584.095784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.359624 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.034 local terms energy: -156.567657 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -573.047265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.047265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299895 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.003 local terms energy: -152.292361 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -50.225 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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -555.513165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.513165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.585426 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.208 local terms energy: -151.532354 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -562.923119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416165 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.150 local terms energy: -144.813327 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -554.167676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.167676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756543 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.124 local terms energy: -149.333658 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -47.099 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -505.749494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.749494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.472865 (E_RNA) where: Base-Base interactions energy: -365.530 where: short stacking energy: -134.156 Base-Backbone interact. energy: 0.318 local terms energy: -141.260623 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -487.298056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.298056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533415 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -151.799 Base-Backbone interact. energy: 0.729 local terms energy: -137.909364 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 25.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -451.754239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.754239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618210 (E_RNA) where: Base-Base interactions energy: -337.494 where: short stacking energy: -116.678 Base-Backbone interact. energy: 2.448 local terms energy: -117.572180 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -34.355 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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.224341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379064 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -168.437573 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.694 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -589.960896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369685 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.008 local terms energy: -162.355301 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -573.689887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.689887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.014237 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.002 local terms energy: -147.823182 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -555.961628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.961628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224500 (E_RNA) where: Base-Base interactions energy: -406.397 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.213 local terms energy: -149.614893 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -46.248 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -577.986560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171390 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.000 local terms energy: -156.116846 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -568.499063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.499063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.798092 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.004 local terms energy: -157.714547 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.278 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -554.709814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.141902 (E_RNA) where: Base-Base interactions energy: -402.784 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.044 local terms energy: -152.313585 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -503.276120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.088501 (E_RNA) where: Base-Base interactions energy: -365.352 where: short stacking energy: -128.952 Base-Backbone interact. energy: 0.053 local terms energy: -138.789828 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -39.996 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -489.024549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.024549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613095 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.139 local terms energy: -136.869789 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 22.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -478.366619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.366619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832593 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -127.924 Base-Backbone interact. energy: 1.489 local terms energy: -121.364621 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.712567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931525 (E_RNA) where: Base-Base interactions energy: -431.701 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.002 local terms energy: -171.228430 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.277 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -583.608866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.608866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642507 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.042 local terms energy: -152.262041 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -567.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.700485 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.010 local terms energy: -157.253681 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.040 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -554.751097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.751097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.238164 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.167 local terms energy: -154.139927 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -45.466 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -567.767115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227707 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.001 local terms energy: -150.583970 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -561.947730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.947730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120256 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.003 local terms energy: -142.006069 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -560.766443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.766443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.329181 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.000 local terms energy: -145.069592 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.768 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -498.547042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.547042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.076233 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -135.114 Base-Backbone interact. energy: 0.680 local terms energy: -132.597635 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -37.919 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -477.667742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.667742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.438317 (E_RNA) where: Base-Base interactions energy: -360.652 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.002 local terms energy: -142.784334 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 25.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -472.734419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.734419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.798017 (E_RNA) where: Base-Base interactions energy: -344.090 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.678 local terms energy: -133.029609 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -37.915 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -594.370968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494520 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -164.220 Base-Backbone interact. energy: 1.840 local terms energy: -165.724085 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -592.238284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.238284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777019 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.012 local terms energy: -167.845591 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.244 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -583.517486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816957 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.001 local terms energy: -160.870065 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.045 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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -572.776506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030620 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.005 local terms energy: -142.914073 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -542.862804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358228 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -148.135 Base-Backbone interact. energy: 1.314 local terms energy: -149.270681 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -565.347747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.347747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935403 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.002 local terms energy: -152.790831 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.336 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -560.836172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.369803 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.003 local terms energy: -144.004995 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -478.890955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.217952 (E_RNA) where: Base-Base interactions energy: -366.227 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.423 local terms energy: -116.568467 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -490.867607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.867607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.836010 (E_RNA) where: Base-Base interactions energy: -370.763 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.245 local terms energy: -144.827361 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 24.968 (S_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: 107 Temperature: 1.350000 Total energy: -484.498531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.498531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.205994 (E_RNA) where: Base-Base interactions energy: -366.223 where: short stacking energy: -133.179 Base-Backbone interact. energy: 2.097 local terms energy: -121.079770 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -37.644 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: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -590.735469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.735469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898305 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.007 local terms energy: -160.570339 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -582.889239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185110 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.414 local terms energy: -161.279834 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.391 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -575.433643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.870057 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.002 local terms energy: -151.261056 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -49.917 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -586.291329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.291329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885118 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.002 local terms energy: -162.961848 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.060 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -582.266324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.266324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536072 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.000 local terms energy: -155.418136 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -48.579 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -547.284556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.284556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.377207 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.237 local terms energy: -144.097239 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -563.375064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.375064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.602728 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.001 local terms energy: -152.814012 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.226 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -468.252232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.252232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.139366 (E_RNA) where: Base-Base interactions energy: -342.640 where: short stacking energy: -133.178 Base-Backbone interact. energy: -1.070 local terms energy: -129.429292 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -496.080012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.080012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441448 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.112 local terms energy: -149.909878 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 27.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -481.746789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.746789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.873940 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -126.987 Base-Backbone interact. energy: 1.273 local terms energy: -127.455760 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -600.242610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355512 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.001 local terms energy: -166.788545 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -52.072 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -593.097695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.226065 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.122 local terms energy: -162.297286 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -576.702762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915408 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.002 local terms energy: -169.367966 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -579.214632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329024 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.240 local terms energy: -155.327709 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -50.963 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -575.114501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364785 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.280 local terms energy: -146.064599 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -569.408058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736214 (E_RNA) where: Base-Base interactions energy: -418.348 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.001 local terms energy: -151.387584 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -530.890839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.112095 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -152.832 Base-Backbone interact. energy: 2.529 local terms energy: -128.431363 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -41.689 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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -503.762164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.762164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.843940 (E_RNA) where: Base-Base interactions energy: -370.788 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.036 local terms energy: -150.019684 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 17.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -486.222866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.222866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.183616 (E_RNA) where: Base-Base interactions energy: -350.582 where: short stacking energy: -124.454 Base-Backbone interact. energy: -0.021 local terms energy: -136.580377 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -485.085570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.085570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.504081 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -136.583 Base-Backbone interact. energy: 1.012 local terms energy: -119.124092 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -598.308669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.713200 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.000 local terms energy: -170.902532 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -585.803698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.803698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283019 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.005 local terms energy: -158.460910 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -588.216969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.470856 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.006 local terms energy: -157.325072 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -576.565183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.565183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195842 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.004 local terms energy: -144.658519 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -50.769 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: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -569.034206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.034206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478606 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.004 local terms energy: -156.957450 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.189 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: 110 Temperature: 1.150000 Total energy: -566.000683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.000683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378052 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -156.151 Base-Backbone interact. energy: 1.094 local terms energy: -160.384023 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.147 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -509.199451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.199451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626424 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.829 local terms energy: -151.226691 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 16.427 (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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -509.098743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.098743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.573248 (E_RNA) where: Base-Base interactions energy: -373.007 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.617 local terms energy: -139.624191 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -474.040620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.040620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.342449 (E_RNA) where: Base-Base interactions energy: -340.365 where: short stacking energy: -121.870 Base-Backbone interact. energy: 0.965 local terms energy: -137.942269 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -491.699566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.699566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.113899 (E_RNA) where: Base-Base interactions energy: -353.010 where: short stacking energy: -129.964 Base-Backbone interact. energy: -1.072 local terms energy: -138.032258 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -598.716316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.716316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756589 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.001 local terms energy: -163.205672 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -594.402724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.640063 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.007 local terms energy: -169.759539 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.650 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: 111 Temperature: 1.000000 Total energy: -589.023278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072334 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.042 local terms energy: -160.196559 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -570.897700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.897700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124408 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.001 local terms energy: -154.848841 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.516 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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -572.176868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.176868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528886 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.002 local terms energy: -148.162390 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -565.319466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612927 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.021 local terms energy: -147.308709 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -496.506708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.506708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.098103 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.078 local terms energy: -133.370056 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 17.591 (S_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: -517.927081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.927081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116594 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.099 local terms energy: -125.435585 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -484.149377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.149377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303650 (E_RNA) where: Base-Base interactions energy: -367.572 where: short stacking energy: -132.863 Base-Backbone interact. energy: 0.390 local terms energy: -117.121554 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -463.362128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.362128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.685758 (E_RNA) where: Base-Base interactions energy: -350.172 where: short stacking energy: -125.105 Base-Backbone interact. energy: -0.043 local terms energy: -114.470578 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -598.388003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.388003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586483 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.027 local terms energy: -168.308713 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -588.741922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400055 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.008 local terms energy: -166.283682 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.010 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -585.940525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247664 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.045 local terms energy: -157.586088 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -581.747478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252815 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.013 local terms energy: -155.518320 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -575.683563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.683563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955586 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.000 local terms energy: -156.057228 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -582.488009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646892 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.043 local terms energy: -159.424153 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -47.677 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -538.157368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.157368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.973861 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.350 local terms energy: -132.744610 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -44.917 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -477.203325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.203325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478249 (E_RNA) where: Base-Base interactions energy: -365.859 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.005 local terms energy: -130.614902 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 19.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -488.355209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.355209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.451773 (E_RNA) where: Base-Base interactions energy: -358.868 where: short stacking energy: -132.322 Base-Backbone interact. energy: 1.834 local terms energy: -135.418415 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -454.276867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.276867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.135627 (E_RNA) where: Base-Base interactions energy: -341.100 where: short stacking energy: -124.999 Base-Backbone interact. energy: -1.309 local terms energy: -114.726076 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -600.957267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.957267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143170 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.000 local terms energy: -161.367772 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -51.705 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: 113 Temperature: 0.950000 Total energy: -591.709704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908731 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.001 local terms energy: -161.018867 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -584.853423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159229 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.000 local terms energy: -162.720273 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.901 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -575.599057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.599057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.936620 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.011 local terms energy: -156.781234 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -576.209593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325486 (E_RNA) where: Base-Base interactions energy: -419.215 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.006 local terms energy: -157.105008 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -547.631945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.746202 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -147.952 Base-Backbone interact. energy: 0.314 local terms energy: -153.837381 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -547.775166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.775166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041043 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.003 local terms energy: -139.625605 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -520.180521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.180521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.483741 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.393 local terms energy: -140.346592 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -41.607 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -478.050747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.050747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.958622 (E_RNA) where: Base-Base interactions energy: -364.238 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.005 local terms energy: -131.715092 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 17.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -456.029727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.029727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.005276 (E_RNA) where: Base-Base interactions energy: -355.239 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.732 local terms energy: -103.034508 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 2.976 (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: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -607.361613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.361613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.515593 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.004 local terms energy: -170.652797 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -598.573569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.573569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972908 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.041 local terms energy: -165.687779 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -47.741 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -588.641364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330182 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.002 local terms energy: -163.499152 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.758 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -586.648259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684296 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.239 local terms energy: -163.899477 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.364 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -572.921530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.921530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146403 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.001 local terms energy: -157.892411 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.928 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -532.718314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.718314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892225 (E_RNA) where: Base-Base interactions energy: -385.470 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.717 local terms energy: -146.704984 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -512.635797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.635797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.258292 (E_RNA) where: Base-Base interactions energy: -388.008 where: short stacking energy: -141.098 Base-Backbone interact. energy: 1.651 local terms energy: -127.460400 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -553.688811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.688811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874072 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.001 local terms energy: -145.421366 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -46.019 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -472.456668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.456668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.374394 (E_RNA) where: Base-Base interactions energy: -345.829 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.605 local terms energy: -128.940482 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -459.656485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.656485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.034565 (E_RNA) where: Base-Base interactions energy: -355.594 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.002 local terms energy: -120.438346 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 16.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -600.673388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.673388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996830 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.000 local terms energy: -166.381841 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.862360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.179889 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.042 local terms energy: -159.128941 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -52.751 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -585.699480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161524 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.076 local terms energy: -161.320681 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -52.267 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -579.433366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.433366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637572 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.028 local terms energy: -156.164430 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -566.032754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650134 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.019 local terms energy: -161.943086 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -539.080090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.080090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.249179 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.135 local terms energy: -135.082015 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -519.188450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.188450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.159155 (E_RNA) where: Base-Base interactions energy: -379.342 where: short stacking energy: -140.792 Base-Backbone interact. energy: 7.859 local terms energy: -148.696972 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.971 (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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -485.112620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.112620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.267487 (E_RNA) where: Base-Base interactions energy: -357.592 where: short stacking energy: -131.139 Base-Backbone interact. energy: 1.094 local terms energy: -131.768904 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -528.864343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.864343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.492902 (E_RNA) where: Base-Base interactions energy: -385.894 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.002 local terms energy: -143.596953 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -473.062662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.062662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.260742 (E_RNA) where: Base-Base interactions energy: -363.448 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.652 local terms energy: -127.160983 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 18.198 (S_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: 116 Temperature: 0.900000 Total energy: -596.097041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276439 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.002 local terms energy: -160.566865 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -579.737178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442866 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.002 local terms energy: -160.044501 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -48.401 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: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -587.727524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941666 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.043 local terms energy: -159.234353 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -50.780 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -579.595859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948998 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.001 local terms energy: -159.610529 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -546.532595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.532595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.834267 (E_RNA) where: Base-Base interactions energy: -409.508 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.398 local terms energy: -137.609759 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -573.322929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.549449 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -158.947 Base-Backbone interact. energy: 0.179 local terms energy: -157.802298 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -510.242960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.242960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.877354 (E_RNA) where: Base-Base interactions energy: -379.418 where: short stacking energy: -138.641 Base-Backbone interact. energy: -1.750 local terms energy: -129.708748 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -39.025 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: 116 Temperature: 1.250000 Total energy: -484.469417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.420158 (E_RNA) where: Base-Base interactions energy: -369.402 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.036 local terms energy: -116.981656 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -39.828 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: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -540.608199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.608199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.308632 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.001 local terms energy: -148.077864 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -479.160402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.160402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.494699 (E_RNA) where: Base-Base interactions energy: -371.754 where: short stacking energy: -148.015 Base-Backbone interact. energy: 1.070 local terms energy: -127.597490 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 18.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -587.593948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809100 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.000 local terms energy: -160.264510 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -47.000 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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -591.657140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827675 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.000 local terms energy: -161.357784 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -575.074953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499872 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.038 local terms energy: -160.601550 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -565.420326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.420326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520900 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -159.145 Base-Backbone interact. energy: 0.073 local terms energy: -139.122812 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -573.386924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.600513 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.001 local terms energy: -155.680063 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.794 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -573.646013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754549 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.692589 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -51.289 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -501.894654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.894654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.242844 (E_RNA) where: Base-Base interactions energy: -361.866 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.627 local terms energy: -139.750246 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -546.287663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.287663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.751200 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.001 local terms energy: -135.739985 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -467.940287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.940287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659846 (E_RNA) where: Base-Base interactions energy: -352.778 where: short stacking energy: -128.524 Base-Backbone interact. energy: -0.655 local terms energy: -117.227140 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -484.121059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.121059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.804659 (E_RNA) where: Base-Base interactions energy: -371.266 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.240 local terms energy: -130.298666 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 17.684 (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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -599.560762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.703858 (E_RNA) where: Base-Base interactions energy: -443.402 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.020 local terms energy: -156.281627 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -52.090 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -592.559071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600113 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.001 local terms energy: -156.919420 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -577.669077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.808342 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.174 local terms energy: -161.708355 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.448 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -557.465173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.465173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.635385 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.803 local terms energy: -148.796247 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -583.148505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363490 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.004 local terms energy: -151.623074 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -49.506 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: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -555.514769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.782171 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.005 local terms energy: -144.679773 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -548.562384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.562384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.021947 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.000 local terms energy: -147.923709 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -488.817490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.817490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.064103 (E_RNA) where: Base-Base interactions energy: -354.868 where: short stacking energy: -128.751 Base-Backbone interact. energy: 0.414 local terms energy: -135.609960 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -483.018493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.018493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.172846 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.104 local terms energy: -136.611696 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 17.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -448.917572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.917572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.661252 (E_RNA) where: Base-Base interactions energy: -337.296 where: short stacking energy: -122.776 Base-Backbone interact. energy: 2.998 local terms energy: -116.363952 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -597.536580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681642 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.001 local terms energy: -163.554901 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -51.003 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -588.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711788 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.172 local terms energy: -163.439868 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.919 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -582.204197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.204197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.237757 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.007 local terms energy: -163.252381 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -561.871116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.871116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.916222 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -156.632 Base-Backbone interact. energy: -1.395 local terms energy: -151.142484 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -559.171505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.632074 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.003 local terms energy: -149.707763 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -565.097969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236711 (E_RNA) where: Base-Base interactions energy: -421.449 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.004 local terms energy: -144.404129 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -553.996568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.996568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.278875 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.654 local terms energy: -151.597979 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -48.230 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: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -489.281686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.281686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.581764 (E_RNA) where: Base-Base interactions energy: -363.839 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.060 local terms energy: -142.683107 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 17.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -494.869725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.290203 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -128.813 Base-Backbone interact. energy: 3.222 local terms energy: -138.243811 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -432.353579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.353579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.114456 (E_RNA) where: Base-Base interactions energy: -318.750 where: short stacking energy: -125.706 Base-Backbone interact. energy: 0.054 local terms energy: -119.418501 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -592.022664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.022664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.459607 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.001 local terms energy: -165.198571 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.045616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.045616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.234846 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.006 local terms energy: -160.786214 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -575.508084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797994 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.005 local terms energy: -153.256202 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.927 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -564.200912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438085 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -157.030 Base-Backbone interact. energy: 0.034 local terms energy: -157.143014 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -570.183305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.754966 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.000 local terms energy: -153.396731 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -550.390601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.390601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.609779 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.043 local terms energy: -148.713833 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -540.828098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.828098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.207738 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.001 local terms energy: -144.303423 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -47.798 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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -491.919824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.919824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.600319 (E_RNA) where: Base-Base interactions energy: -358.591 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.009 local terms energy: -149.000073 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 15.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -485.999362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.999362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.402571 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -126.782 Base-Backbone interact. energy: 0.423 local terms energy: -127.918810 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -463.488106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.488106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.075825 (E_RNA) where: Base-Base interactions energy: -351.698 where: short stacking energy: -129.138 Base-Backbone interact. energy: -0.148 local terms energy: -118.229115 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -608.067291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176764 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.001 local terms energy: -169.190324 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -588.761191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878467 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -166.254 Base-Backbone interact. energy: 0.573 local terms energy: -152.181649 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -51.934 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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -589.308943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322621 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.004 local terms energy: -166.309490 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.725 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -578.580477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886485 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.003 local terms energy: -152.462971 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.077 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -558.301146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.301146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.449678 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.368 local terms energy: -145.413962 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.149 (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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -554.280603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.280603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.719107 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.008 local terms energy: -149.201717 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -547.252382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.252382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.046748 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.049 local terms energy: -146.385167 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.444 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -491.658447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.658447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.399269 (E_RNA) where: Base-Base interactions energy: -363.764 where: short stacking energy: -129.737 Base-Backbone interact. energy: 2.563 local terms energy: -133.198301 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 2.741 (S_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: 121 Temperature: 1.300000 Total energy: -490.108595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.108595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.664418 (E_RNA) where: Base-Base interactions energy: -378.378 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.475 local terms energy: -127.811816 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 16.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -460.734134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.066439 (E_RNA) where: Base-Base interactions energy: -334.727 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.215 local terms energy: -127.124708 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -603.504021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.609675 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.001 local terms energy: -162.376923 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.142 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -576.104313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.104313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.522628 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.001 local terms energy: -151.302455 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -584.257812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495540 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.043 local terms energy: -161.904148 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.039 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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -584.936903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180075 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.001 local terms energy: -160.096972 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.711 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -556.385866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.385866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.783846 (E_RNA) where: Base-Base interactions energy: -397.574 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.288 local terms energy: -158.921665 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -46.062 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -557.954026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.293099 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.001 local terms energy: -149.134252 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -555.081326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.209829 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.001 local terms energy: -136.704765 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -496.659170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.659170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.437964 (E_RNA) where: Base-Base interactions energy: -371.310 where: short stacking energy: -134.470 Base-Backbone interact. energy: 4.584 local terms energy: -133.712856 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -488.577463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.160963 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.022 local terms energy: -141.304779 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 19.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -470.544079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.544079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.623904 (E_RNA) where: Base-Base interactions energy: -354.355 where: short stacking energy: -127.916 Base-Backbone interact. energy: 0.551 local terms energy: -119.819985 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -599.672396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.672396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709595 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.001 local terms energy: -162.781949 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.975590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071204 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.122 local terms energy: -159.064466 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -578.469649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.469649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.778998 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.015 local terms energy: -154.895255 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.631 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: 123 Temperature: 1.050000 Total energy: -576.887674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119846 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.002 local terms energy: -155.383712 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -557.291025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.367755 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.220 local terms energy: -150.438540 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -569.883184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.027878 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.022 local terms energy: -158.369320 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -546.016898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.016898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500514 (E_RNA) where: Base-Base interactions energy: -405.265 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.075 local terms energy: -141.160662 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -494.665306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.665306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.823184 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.072 local terms energy: -137.793800 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 21.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -489.172721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.172721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.720496 (E_RNA) where: Base-Base interactions energy: -348.260 where: short stacking energy: -129.796 Base-Backbone interact. energy: -0.350 local terms energy: -144.110048 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -457.368543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.368543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846805 (E_RNA) where: Base-Base interactions energy: -342.891 where: short stacking energy: -130.247 Base-Backbone interact. energy: -2.743 local terms energy: -114.212813 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -598.318081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.318081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588256 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.123 local terms energy: -173.305106 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -51.259 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: 124 Temperature: 0.950000 Total energy: -594.925745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.925745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.003210 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.002 local terms energy: -164.183706 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.237 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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -583.549590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.549590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206940 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.001 local terms energy: -162.290686 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -567.940231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.940231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.984610 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.005 local terms energy: -158.825152 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.298 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -570.374652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850030 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.011 local terms energy: -151.491637 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -559.042784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.042784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286128 (E_RNA) where: Base-Base interactions energy: -405.233 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.428 local terms energy: -153.625926 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -495.327420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.561216 (E_RNA) where: Base-Base interactions energy: -384.144 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.004 local terms energy: -134.414108 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 23.234 (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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -538.971743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.971743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553119 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -147.904 Base-Backbone interact. energy: 0.645 local terms energy: -147.240270 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.405 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -484.730788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.730788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.660126 (E_RNA) where: Base-Base interactions energy: -358.168 where: short stacking energy: -141.249 Base-Backbone interact. energy: 1.286 local terms energy: -128.777741 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -458.267587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.267587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.653004 (E_RNA) where: Base-Base interactions energy: -338.828 where: short stacking energy: -127.643 Base-Backbone interact. energy: -1.077 local terms energy: -122.747915 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -598.463635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.463635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646920 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.001 local terms energy: -166.274830 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -50.818 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: 125 Temperature: 0.950000 Total energy: -584.773622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260915 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.240 local terms energy: -161.856203 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -48.995 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -588.813167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967699 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.002 local terms energy: -149.347793 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -579.496006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.496006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593470 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.010 local terms energy: -155.104314 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.688 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -570.378157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.378157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.694981 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.005 local terms energy: -143.839987 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -51.614 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -542.114545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.114545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.443897 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.906 local terms energy: -139.820969 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -44.580 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -506.315615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.315615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.272232 (E_RNA) where: Base-Base interactions energy: -386.364 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.005 local terms energy: -142.903196 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 22.957 (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: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -546.620248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190876 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.241 local terms energy: -141.973403 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -477.767721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983443 (E_RNA) where: Base-Base interactions energy: -362.400 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.533 local terms energy: -119.049913 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -462.632000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.632000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.345020 (E_RNA) where: Base-Base interactions energy: -347.193 where: short stacking energy: -117.969 Base-Backbone interact. energy: 2.516 local terms energy: -118.668552 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -37.572 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: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -592.360822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497454 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.008 local terms energy: -167.169739 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.769149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872602 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.212 local terms energy: -172.472705 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -578.317150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.645559 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.001 local terms energy: -152.175044 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -572.392590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686862 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.001 local terms energy: -148.943883 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -564.414001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.414001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.716497 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.001 local terms energy: -148.283895 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.480 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -543.535759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.535759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.352237 (E_RNA) where: Base-Base interactions energy: -393.606 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.746 local terms energy: -150.001146 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -44.960 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -558.007427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.127444 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.159 local terms energy: -143.095777 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -493.655971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.780698 (E_RNA) where: Base-Base interactions energy: -369.097 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.001 local terms energy: -148.682605 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 24.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -481.950371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.950371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.525576 (E_RNA) where: Base-Base interactions energy: -357.037 where: short stacking energy: -124.399 Base-Backbone interact. energy: 1.429 local terms energy: -132.918029 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -464.943561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.943561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.590148 (E_RNA) where: Base-Base interactions energy: -346.951 where: short stacking energy: -130.182 Base-Backbone interact. energy: 0.544 local terms energy: -120.183363 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 1.647 (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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -598.499017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.499017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.622357 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.003 local terms energy: -170.908036 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -592.071904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.327720 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.001 local terms energy: -157.994466 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -49.269 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: 127 Temperature: 1.000000 Total energy: -586.325054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.325054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540253 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.374387 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.063 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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -577.481925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.001427 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.198 local terms energy: -161.589797 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -558.533592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.533592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931590 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.012 local terms energy: -149.700303 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.414 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: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -540.288626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.288626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880807 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.750 local terms energy: -140.332899 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -557.054952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362523 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -153.783 Base-Backbone interact. energy: 1.039 local terms energy: -152.438613 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.391 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: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -507.114382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.396450 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -129.837 Base-Backbone interact. energy: 1.980 local terms energy: -144.612666 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -41.634 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -479.968920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.968920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.961671 (E_RNA) where: Base-Base interactions energy: -351.649 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.002 local terms energy: -152.130748 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 21.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -483.706297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.706297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.571507 (E_RNA) where: Base-Base interactions energy: -352.926 where: short stacking energy: -131.597 Base-Backbone interact. energy: 2.193 local terms energy: -133.838806 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -605.857230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.041776 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.002 local terms energy: -172.433901 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -595.386926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574017 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.004 local terms energy: -164.130998 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -581.664376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296010 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.000 local terms energy: -161.796745 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -577.603106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802153 (E_RNA) where: Base-Base interactions energy: -413.785 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.002 local terms energy: -164.015233 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -48.396 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -562.935623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.935623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154017 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.004 local terms energy: -145.801030 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -48.531 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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -552.565042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.565042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102567 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -153.366 Base-Backbone interact. energy: 0.769 local terms energy: -146.107346 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -492.032241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.032241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.546402 (E_RNA) where: Base-Base interactions energy: -357.001 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.365 local terms energy: -136.180095 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -551.802400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.802400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.361581 (E_RNA) where: Base-Base interactions energy: -407.624 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.001 local terms energy: -144.736561 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -487.412090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.412090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.191833 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.023 local terms energy: -130.653463 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 24.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -484.960055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.960055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.162973 (E_RNA) where: Base-Base interactions energy: -364.138 where: short stacking energy: -138.376 Base-Backbone interact. energy: -0.035 local terms energy: -122.989937 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -592.091669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202424 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.289 local terms energy: -163.194208 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.076 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -594.969002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.969002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205784 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.000 local terms energy: -167.685797 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.769 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: 129 Temperature: 1.000000 Total energy: -589.628446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385543 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.000 local terms energy: -163.121387 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -50.016 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: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -573.325473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.325473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921672 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.238 local terms energy: -155.417288 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.709 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -555.321355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.568256 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.001 local terms energy: -151.551227 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -47.817 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -549.307019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.712466 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.422 local terms energy: -153.018811 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -520.149947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.149947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.111366 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -138.331 Base-Backbone interact. energy: 2.603 local terms energy: -148.483213 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -40.491 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: 129 Temperature: 1.250000 Total energy: -563.173599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.173599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305374 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.001 local terms energy: -154.915224 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -51.835 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: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -449.105106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.105106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.650960 (E_RNA) where: Base-Base interactions energy: -348.769 where: short stacking energy: -139.816 Base-Backbone interact. energy: -0.054 local terms energy: -125.827370 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 25.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -477.408773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.408773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.640837 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.694 local terms energy: -134.650715 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 5.232 (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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -600.161178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346780 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.001 local terms energy: -165.182205 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -50.436 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -586.587253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.587253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788084 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.004 local terms energy: -161.804728 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.799 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: 130 Temperature: 1.000000 Total energy: -578.720621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.720621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333129 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.001 local terms energy: -156.179637 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.358 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -584.871315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.871315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.225619 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.001 local terms energy: -164.457549 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -553.106273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.106273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.287510 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.343 local terms energy: -148.755438 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -552.338717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.338717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576126 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -158.551 Base-Backbone interact. energy: 0.315 local terms energy: -132.084603 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -548.136052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.136052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.648942 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.085 local terms energy: -151.110419 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -509.432644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.432644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.112080 (E_RNA) where: Base-Base interactions energy: -383.533 where: short stacking energy: -144.193 Base-Backbone interact. energy: 2.106 local terms energy: -128.684698 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -491.149714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.149714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.020731 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.047 local terms energy: -123.770792 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -468.515884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.515884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.124165 (E_RNA) where: Base-Base interactions energy: -357.985 where: short stacking energy: -132.418 Base-Backbone interact. energy: 0.158 local terms energy: -133.296354 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 22.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -604.517320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.517320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663083 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.001 local terms energy: -168.790037 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -49.647 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -584.320909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486566 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.001 local terms energy: -156.644352 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -581.015521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.015521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.184249 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.001 local terms energy: -162.792320 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -556.514428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223969 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.848 local terms energy: -158.687902 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.296 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -574.403971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.403971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.766842 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -161.382 Base-Backbone interact. energy: 0.179 local terms energy: -159.412232 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -554.122303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.122303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.498644 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.012 local terms energy: -149.986117 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.330 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -544.480622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853694 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.001 local terms energy: -145.079812 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.212 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: 131 Temperature: 1.250000 Total energy: -492.599728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.599728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.148117 (E_RNA) where: Base-Base interactions energy: -366.207 where: short stacking energy: -137.138 Base-Backbone interact. energy: 1.920 local terms energy: -128.861241 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.672 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: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -475.760153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.760153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.807669 (E_RNA) where: Base-Base interactions energy: -344.930 where: short stacking energy: -136.404 Base-Backbone interact. energy: -1.055 local terms energy: -133.823264 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -470.066955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.066955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.408017 (E_RNA) where: Base-Base interactions energy: -357.163 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.021 local terms energy: -133.223501 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 20.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -600.424870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647829 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.000 local terms energy: -168.864949 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.707 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -597.868935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.868935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239715 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -170.187122 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -583.867206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058272 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.000 local terms energy: -153.501002 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -558.867065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.867065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269584 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.010 local terms energy: -162.549775 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -579.988794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146108 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.125 local terms energy: -158.613186 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -553.717959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.717959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.205267 (E_RNA) where: Base-Base interactions energy: -401.458 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.031 local terms energy: -152.716073 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -550.628165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532800 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.001 local terms energy: -143.161788 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.905 (S_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: 132 Temperature: 1.250000 Total energy: -509.945565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.945565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.322078 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -135.830 Base-Backbone interact. energy: 0.925 local terms energy: -141.315999 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -488.096016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.096016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.727962 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.602 local terms energy: -116.959327 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -482.585697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.585697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.706119 (E_RNA) where: Base-Base interactions energy: -356.618 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.004 local terms energy: -145.084060 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 19.120 (S_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: 133 Temperature: 0.900000 Total energy: -595.733799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958028 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.000 local terms energy: -160.450727 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -595.657443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.657443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736709 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.003 local terms energy: -163.943651 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.981 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: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -590.541548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468390 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -163.033626 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -561.884272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.884272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069661 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.057 local terms energy: -144.308667 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -582.324189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.324189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.602001 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.003 local terms energy: -159.978159 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -559.336628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.336628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.735837 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.001 local terms energy: -145.151739 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -548.316111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203080 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.001 local terms energy: -149.494608 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -485.064896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.064896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153896 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -144.357 Base-Backbone interact. energy: 1.118 local terms energy: -111.372575 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -495.902589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.902589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552045 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -137.770 Base-Backbone interact. energy: 3.773 local terms energy: -135.110378 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -491.123098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.943130 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.628 local terms energy: -137.433778 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 18.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -601.567656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.567656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809876 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.001 local terms energy: -160.300727 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -588.250979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.250979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.321519 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.010 local terms energy: -157.976663 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -572.594722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.594722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865734 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.721 local terms energy: -160.241827 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -574.221782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625076 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.001 local terms energy: -151.151845 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -48.814 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -567.282693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.282693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.639049 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.003 local terms energy: -152.816934 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -567.726086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.726086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149872 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.001 local terms energy: -146.491638 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -48.667 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -492.581608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.581608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.469903 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -138.702 Base-Backbone interact. energy: 0.152 local terms energy: -124.182727 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -37.894 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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -534.701068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.000219 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.008 local terms energy: -139.427405 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -483.331660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.331660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.715508 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.058 local terms energy: -126.549205 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 19.384 (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: 134 Temperature: 1.350000 Total energy: -478.015799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.015799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.576829 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -128.022 Base-Backbone interact. energy: 0.356 local terms energy: -126.396248 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.076619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.076619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207956 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.007 local terms energy: -169.710556 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -596.717744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.717744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958739 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.000 local terms energy: -161.242028 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -565.203437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464836 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.271 local terms energy: -148.618716 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -581.133406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345544 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.001 local terms energy: -152.725421 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.494 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -569.580601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823925 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.001 local terms energy: -149.761804 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.806 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -570.057355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.057355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494293 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.003 local terms energy: -148.970954 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -48.536 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -502.423686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.423686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697946 (E_RNA) where: Base-Base interactions energy: -377.275 where: short stacking energy: -132.813 Base-Backbone interact. energy: 1.419 local terms energy: -127.841878 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -530.051023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.051023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539742 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.004 local terms energy: -128.218838 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -475.036050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.036050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.050022 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -147.522 Base-Backbone interact. energy: 0.062 local terms energy: -132.182339 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 22.014 (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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -475.899820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.899820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.720236 (E_RNA) where: Base-Base interactions energy: -346.833 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.538 local terms energy: -130.349818 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -597.443942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755668 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.001 local terms energy: -157.526927 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.731 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -585.430482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.510816 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.002 local terms energy: -166.553316 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.210 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -586.611042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.646496 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.002 local terms energy: -154.474874 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -52.193 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: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -559.681869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.754753 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.387 local terms energy: -157.648114 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -45.950 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: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -565.619704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.319118 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.013 local terms energy: -153.679425 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -570.865872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.396323 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.124 local terms energy: -147.326556 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -543.383717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.383717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.795472 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.027 local terms energy: -144.912536 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -499.010773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.010773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.356512 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -138.154 Base-Backbone interact. energy: 0.067 local terms energy: -126.738524 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -466.025469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.025469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.808293 (E_RNA) where: Base-Base interactions energy: -345.658 where: short stacking energy: -124.088 Base-Backbone interact. energy: 0.260 local terms energy: -123.410841 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -465.073009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.073009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.864616 (E_RNA) where: Base-Base interactions energy: -351.633 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.002 local terms energy: -133.230272 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 19.792 (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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -602.576265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815330 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.001 local terms energy: -165.629340 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -50.965 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: 137 Temperature: 0.950000 Total energy: -594.654518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.362960 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.003 local terms energy: -159.050677 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -52.166 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: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -586.931311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.931311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.170507 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.000 local terms energy: -161.613607 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -52.275 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: 137 Temperature: 1.050000 Total energy: -575.929645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174196 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.001 local terms energy: -157.337299 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -553.837208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275133 (E_RNA) where: Base-Base interactions energy: -414.448 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.635 local terms energy: -139.192289 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -549.773818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.773818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.399028 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.007 local terms energy: -145.274883 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -550.576702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.576702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.097340 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.240 local terms energy: -141.842509 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -484.389848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.389848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604276 (E_RNA) where: Base-Base interactions energy: -363.092 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.272 local terms energy: -121.240957 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -501.444404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.444404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.520054 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -133.047 Base-Backbone interact. energy: -1.368 local terms energy: -128.873925 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -39.337 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -479.266446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.266446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.307298 (E_RNA) where: Base-Base interactions energy: -366.548 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.001 local terms energy: -137.757879 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 25.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -594.514918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.619838 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.000 local terms energy: -161.188112 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -592.080692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.080692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.162707 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.002 local terms energy: -161.051799 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -591.256968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.469964 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.002 local terms energy: -164.151718 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -580.327491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.327491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.678434 (E_RNA) where: Base-Base interactions energy: -418.103 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.001 local terms energy: -162.574689 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -51.496 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -559.378814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.116124 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.420 local terms energy: -157.823003 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -557.548776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.744744 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.003 local terms energy: -149.568755 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -540.834110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568846 (E_RNA) where: Base-Base interactions energy: -389.316 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.006 local terms energy: -155.247255 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -485.192722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.192722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.449891 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -133.720 Base-Backbone interact. energy: 1.454 local terms energy: -121.968410 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 4.257 (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: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -498.674788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.674788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.074790 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.672 local terms energy: -116.436019 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -483.140437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.140437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.892702 (E_RNA) where: Base-Base interactions energy: -374.619 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.000 local terms energy: -130.273603 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 21.752 (S_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: 139 Temperature: 0.900000 Total energy: -602.027328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.027328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.109615 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.004 local terms energy: -167.838525 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -51.470 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -593.054669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.054669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.229441 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.240 local terms energy: -158.288144 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -47.341 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -590.233912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.233912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471083 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.008 local terms energy: -158.704924 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -583.640385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.640385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.080741 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.001 local terms energy: -154.426750 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -563.934404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.207121 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.002 local terms energy: -150.770581 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -565.260534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625760 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.000 local terms energy: -149.992721 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -552.587745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.587745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915118 (E_RNA) where: Base-Base interactions energy: -410.833 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.001 local terms energy: -142.081079 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -489.257599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.257599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.737766 (E_RNA) where: Base-Base interactions energy: -349.866 where: short stacking energy: -130.872 Base-Backbone interact. energy: 2.923 local terms energy: -143.794948 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -480.800719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.800719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.086860 (E_RNA) where: Base-Base interactions energy: -357.493 where: short stacking energy: -134.313 Base-Backbone interact. energy: -1.194 local terms energy: -125.400006 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -474.234202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.234202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.488929 (E_RNA) where: Base-Base interactions energy: -368.032 where: short stacking energy: -144.147 Base-Backbone interact. energy: -0.455 local terms energy: -130.001943 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 24.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -596.608590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.915584 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.157 local terms energy: -157.556855 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.848 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -594.193331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.273694 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.001 local terms energy: -168.204300 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.135 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: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -586.723804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871088 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.003 local terms energy: -159.416159 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.162 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -590.462006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731507 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -161.637273 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.334 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: 140 Temperature: 1.100000 Total energy: -575.493541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998401 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.003 local terms energy: -149.730862 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -52.039 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: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -556.572974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.572974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.869617 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.001 local terms energy: -149.617310 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -48.486 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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -554.222877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.514849 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.002 local terms energy: -149.008693 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -46.827 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: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -503.070695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.070695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.242650 (E_RNA) where: Base-Base interactions energy: -382.964 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.935 local terms energy: -119.343553 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -39.892 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -476.557201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.557201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.240229 (E_RNA) where: Base-Base interactions energy: -363.178 where: short stacking energy: -143.657 Base-Backbone interact. energy: -0.059 local terms energy: -140.002607 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 26.683 (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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -472.610536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.610536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.582548 (E_RNA) where: Base-Base interactions energy: -345.284 where: short stacking energy: -131.854 Base-Backbone interact. energy: -1.344 local terms energy: -134.954079 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.449285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.449285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.510307 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.246 local terms energy: -167.294735 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -584.507374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761307 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.000 local terms energy: -154.032965 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -591.420636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.420636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682913 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.003 local terms energy: -160.445929 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -574.190513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925272 (E_RNA) where: Base-Base interactions energy: -416.085 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.015 local terms energy: -158.825690 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.872 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -570.891118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.891118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450981 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.001 local terms energy: -156.858286 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -552.500883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.500883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932578 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.631 local terms energy: -142.033025 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -542.942910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.942910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.153339 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.611 local terms energy: -147.203611 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -45.512 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: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -486.915460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.915460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.136032 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.069 local terms energy: -137.735196 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 26.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -492.024191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.024191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.413861 (E_RNA) where: Base-Base interactions energy: -356.491 where: short stacking energy: -135.692 Base-Backbone interact. energy: 0.236 local terms energy: -143.158435 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 7.390 (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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -457.202736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.202736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.350937 (E_RNA) where: Base-Base interactions energy: -331.056 where: short stacking energy: -123.733 Base-Backbone interact. energy: -0.673 local terms energy: -128.621900 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -593.592540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891206 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.001 local terms energy: -152.531375 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -50.139 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: 142 Temperature: 0.950000 Total energy: -590.085156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369272 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.001 local terms energy: -164.501067 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -589.038754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212111 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.018 local terms energy: -158.711046 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -46.556 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -570.096693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.096693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544735 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.229 local terms energy: -160.226584 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -561.668152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061132 (E_RNA) where: Base-Base interactions energy: -408.860 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.003 local terms energy: -153.197828 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -566.006278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.006278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492914 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.597 local terms energy: -156.877409 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -533.532214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.532214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.343403 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.122 local terms energy: -141.721223 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.246 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -488.793091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.793091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.593738 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.005 local terms energy: -127.903713 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 23.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -475.857257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.857257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734890 (E_RNA) where: Base-Base interactions energy: -340.297 where: short stacking energy: -117.910 Base-Backbone interact. energy: 3.197 local terms energy: -139.635399 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -459.081822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.081822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.366269 (E_RNA) where: Base-Base interactions energy: -343.186 where: short stacking energy: -121.493 Base-Backbone interact. energy: -0.915 local terms energy: -119.264417 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -585.503773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.503773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714189 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.004 local terms energy: -160.373543 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -590.871439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.871439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174529 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.002 local terms energy: -156.103782 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -592.543477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869840 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.000 local terms energy: -159.165123 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -590.279064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.279064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532592 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.001 local terms energy: -159.221673 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -567.182349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708193 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.002 local terms energy: -153.727624 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -569.265522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.265522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375910 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.003 local terms energy: -159.150649 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -546.494740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921631 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.005 local terms energy: -131.130256 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -49.903 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: 143 Temperature: 1.250000 Total energy: -485.915866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.915866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.358954 (E_RNA) where: Base-Base interactions energy: -377.002 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.003 local terms energy: -135.354473 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 26.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -479.990034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.990034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.783686 (E_RNA) where: Base-Base interactions energy: -354.835 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.341 local terms energy: -128.608340 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -465.910572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.910572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.063077 (E_RNA) where: Base-Base interactions energy: -348.541 where: short stacking energy: -129.246 Base-Backbone interact. energy: 4.869 local terms energy: -125.390429 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 3.153 (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: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -592.698012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.698012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.874425 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.001 local terms energy: -162.823723 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.597 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: 144 Temperature: 0.950000 Total energy: -586.726453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954542 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.001 local terms energy: -165.958215 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.420 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -587.036396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389822 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.001 local terms energy: -162.280489 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -584.524890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932755 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.042 local terms energy: -163.315159 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -570.633765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.633765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850539 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.011 local terms energy: -148.762430 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -49.122 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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -561.086172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.948651 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.001 local terms energy: -147.189553 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -552.744717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.302474 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.001 local terms energy: -140.292772 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -471.685827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.685827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.519956 (E_RNA) where: Base-Base interactions energy: -361.639 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.006 local terms energy: -134.875280 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 24.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -489.668207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.668207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910188 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -133.039 Base-Backbone interact. energy: 2.731 local terms energy: -133.943176 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 1.242 (S_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: 144 Temperature: 1.350000 Total energy: -477.225830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.225830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.125848 (E_RNA) where: Base-Base interactions energy: -347.136 where: short stacking energy: -128.061 Base-Backbone interact. energy: 4.319 local terms energy: -135.309266 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -40.509 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: 145 Temperature: 0.900000 Total energy: -596.515993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648586 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.014 local terms energy: -167.954982 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -592.440102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554303 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.000 local terms energy: -170.752518 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.001 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -579.966989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.966989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.274159 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.002 local terms energy: -164.695683 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -581.657888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930936 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.001 local terms energy: -148.264992 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -565.664644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.942049 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.003 local terms energy: -154.320209 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -562.482773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173933 (E_RNA) where: Base-Base interactions energy: -409.638 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.002 local terms energy: -153.534464 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -49.705 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -558.145097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622567 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.003 local terms energy: -150.139059 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -506.440747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.440747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101396 (E_RNA) where: Base-Base interactions energy: -377.041 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.368 local terms energy: -129.692826 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -470.663467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.663467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.181896 (E_RNA) where: Base-Base interactions energy: -358.266 where: short stacking energy: -138.396 Base-Backbone interact. energy: 1.894 local terms energy: -139.810091 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 25.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -465.918496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.918496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.358533 (E_RNA) where: Base-Base interactions energy: -342.531 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.182 local terms energy: -124.645092 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -598.179559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.327834 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.001 local terms energy: -165.489091 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -586.347418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685117 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.001 local terms energy: -159.043107 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -583.753573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016334 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.000 local terms energy: -160.515479 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -581.949945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.949945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279809 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.017 local terms energy: -164.739813 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -563.390610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.781311 (E_RNA) where: Base-Base interactions energy: -423.972 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.001 local terms energy: -139.807880 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.148 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -558.355767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857785 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.007 local terms energy: -141.709693 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -50.358 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: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -556.348897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.348897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852889 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.296 local terms energy: -151.140516 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -517.765144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.765144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.306817 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.024 local terms energy: -129.513397 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -39.216 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -489.987615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.987615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.277930 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.032 local terms energy: -138.936893 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 22.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -422.396752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.396752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.133605 (E_RNA) where: Base-Base interactions energy: -314.447 where: short stacking energy: -108.996 Base-Backbone interact. energy: 2.813 local terms energy: -121.499443 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -596.276666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.276666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448692 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.006 local terms energy: -166.072888 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -596.367558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655440 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.002 local terms energy: -159.540295 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.006 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: 147 Temperature: 1.000000 Total energy: -580.759612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.248972 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.002 local terms energy: -158.325234 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -582.137337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843424 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.588 local terms energy: -157.619854 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.455 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -572.357662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658920 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.051327 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -49.804 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -558.554021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.554021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.973874 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.169 local terms energy: -143.797898 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -47.302 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -553.011979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.011979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146663 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.000 local terms energy: -148.269255 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -473.680768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.680768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.550793 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -141.584 Base-Backbone interact. energy: 0.008 local terms energy: -134.902468 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 26.870 (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: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -515.287723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.287723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.738797 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -144.186 Base-Backbone interact. energy: 1.819 local terms energy: -137.417478 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -442.524991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.524991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.381647 (E_RNA) where: Base-Base interactions energy: -323.163 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.193 local terms energy: -122.025937 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -602.365295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.365295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.590944 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.000 local terms energy: -167.924947 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.041 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: 148 Temperature: 0.950000 Total energy: -593.292876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.406377 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.005 local terms energy: -166.391629 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -52.312 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -577.876856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932476 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.002 local terms energy: -149.876253 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.226 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -584.107968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.107968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.427229 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.001 local terms energy: -155.673598 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -560.681267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.681267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040996 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.000 local terms energy: -142.300693 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -50.884 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -557.005826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.005826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.564578 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.005 local terms energy: -149.223255 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -552.029770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369055 (E_RNA) where: Base-Base interactions energy: -404.936 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.001 local terms energy: -147.432384 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.338 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -483.370406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.370406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.091381 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.000 local terms energy: -133.941197 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 33.721 (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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -517.564968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343393 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -146.958 Base-Backbone interact. energy: 4.484 local terms energy: -136.203595 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -463.256064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.256064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.478916 (E_RNA) where: Base-Base interactions energy: -343.054 where: short stacking energy: -122.127 Base-Backbone interact. energy: -0.380 local terms energy: -122.044944 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -599.377261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741860 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.283 local terms energy: -164.342328 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -587.400949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.400949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.777846 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.041 local terms energy: -159.826235 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.703 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: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -578.876924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.876924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078591 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.001 local terms energy: -163.884399 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.205 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -578.629692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693975 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.001 local terms energy: -157.346602 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -51.048 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -572.085206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361562 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.010 local terms energy: -158.512855 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -52.269 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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -564.405642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.605337 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.001 local terms energy: -145.531033 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -552.615518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.615518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961738 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.003 local terms energy: -134.075234 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -499.493852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.493852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.280819 (E_RNA) where: Base-Base interactions energy: -376.054 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.403 local terms energy: -124.770939 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -483.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.045265 (E_RNA) where: Base-Base interactions energy: -371.490 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.699 local terms energy: -139.856217 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 28.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -445.247524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.247524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.686954 (E_RNA) where: Base-Base interactions energy: -343.591 where: short stacking energy: -123.147 Base-Backbone interact. energy: 5.578 local terms energy: -111.674357 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.345997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.345997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626223 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.041 local terms energy: -167.930053 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -591.289035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.493490 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.000 local terms energy: -165.569629 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -584.176613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.369931 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.004 local terms energy: -148.619211 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -573.374621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.374621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150395 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.002 local terms energy: -161.248325 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.414 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -573.844670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144631 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.003 local terms energy: -157.471569 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -574.330020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.545266 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.000 local terms energy: -157.765372 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -541.080214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.080214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.385871 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.002 local terms energy: -138.395503 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -500.695145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.302537 (E_RNA) where: Base-Base interactions energy: -377.064 where: short stacking energy: -141.621 Base-Backbone interact. energy: 1.887 local terms energy: -126.125050 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -467.232303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.232303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.974475 (E_RNA) where: Base-Base interactions energy: -355.142 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.204 local terms energy: -115.628966 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -470.234484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.234484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132653 (E_RNA) where: Base-Base interactions energy: -357.795 where: short stacking energy: -136.914 Base-Backbone interact. energy: -0.723 local terms energy: -138.614372 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 26.898 (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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -600.539064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702639 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.000 local terms energy: -167.248869 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -51.686 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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -600.427289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.427289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979197 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.003 local terms energy: -170.470176 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.881 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -569.181198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.181198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.596277 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.002 local terms energy: -155.713242 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.087 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: 151 Temperature: 1.050000 Total energy: -584.592129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008427 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.004 local terms energy: -157.963095 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -580.571646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641820 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.002 local terms energy: -163.705307 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -51.156 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -564.124883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571129 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.004 local terms energy: -154.121169 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -548.609930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.942424 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.001 local terms energy: -139.848764 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -477.244676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.244676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.745812 (E_RNA) where: Base-Base interactions energy: -350.014 where: short stacking energy: -124.916 Base-Backbone interact. energy: -0.233 local terms energy: -131.498889 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -496.160886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.160886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.856619 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -141.460 Base-Backbone interact. energy: 3.458 local terms energy: -117.002926 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -457.269609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.269609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.057607 (E_RNA) where: Base-Base interactions energy: -354.038 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.004 local terms energy: -127.015354 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 23.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -597.467356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.702454 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.000 local terms energy: -160.606950 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -596.164270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.351128 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.239 local terms energy: -169.872672 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -586.286446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.286446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341024 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.025 local terms energy: -156.831871 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.657 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -568.615058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.615058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986348 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.004 local terms energy: -152.173731 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -575.772899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058364 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.280 local terms energy: -162.211027 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -559.211748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327159 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.004 local terms energy: -140.130044 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -485.883348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.883348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.872103 (E_RNA) where: Base-Base interactions energy: -350.146 where: short stacking energy: -126.736 Base-Backbone interact. energy: 0.506 local terms energy: -139.232317 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 2.989 (S_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: 152 Temperature: 1.250000 Total energy: -536.377179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860801 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.326 local terms energy: -143.008587 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -506.687872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.687872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815437 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.558 local terms energy: -149.081955 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 23.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -458.824382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.824382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.691856 (E_RNA) where: Base-Base interactions energy: -336.888 where: short stacking energy: -120.716 Base-Backbone interact. energy: -0.004 local terms energy: -123.189515 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -594.572972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580599 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.029 local terms energy: -160.956142 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.358 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.002230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.541800 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -167.770 Base-Backbone interact. energy: 0.903 local terms energy: -172.504750 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -580.592614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955972 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.001 local terms energy: -163.699514 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -580.634657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.896704 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.002 local terms energy: -157.675502 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.895 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -564.286778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653319 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.127 local terms energy: -156.688397 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -557.153437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.153437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963573 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.009 local terms energy: -153.291808 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -493.508801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.508801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030061 (E_RNA) where: Base-Base interactions energy: -363.398 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.685 local terms energy: -129.947706 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -541.926760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247723 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.003 local terms energy: -136.594227 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -47.604 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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -475.455114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.455114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.933650 (E_RNA) where: Base-Base interactions energy: -374.161 where: short stacking energy: -145.927 Base-Backbone interact. energy: -0.105 local terms energy: -125.667411 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 24.479 (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: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -446.802794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.802794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.036511 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -120.345 Base-Backbone interact. energy: 0.159 local terms energy: -120.081253 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -600.171257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401731 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -172.555721 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -51.233 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: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -585.216940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540530 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.001 local terms energy: -156.427425 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -585.987978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322338 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.001 local terms energy: -158.926097 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -578.477241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.477241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716359 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.002 local terms energy: -153.120492 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -569.734850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901737 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.004 local terms energy: -146.980109 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -555.425566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.425566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142727 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.004 local terms energy: -153.017490 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -558.267811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.479150 (E_RNA) where: Base-Base interactions energy: -418.330 where: short stacking energy: -157.197 Base-Backbone interact. energy: 0.392 local terms energy: -140.541201 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.826 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: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -473.335843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.335843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.814236 (E_RNA) where: Base-Base interactions energy: -350.160 where: short stacking energy: -129.149 Base-Backbone interact. energy: 0.087 local terms energy: -125.741245 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -468.180136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.180136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320171 (E_RNA) where: Base-Base interactions energy: -347.805 where: short stacking energy: -137.610 Base-Backbone interact. energy: 0.712 local terms energy: -145.227202 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 24.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -454.048146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.048146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.531829 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -125.659 Base-Backbone interact. energy: 1.999 local terms energy: -114.697239 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -596.576354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709157 (E_RNA) where: Base-Base interactions energy: -438.127 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.000 local terms energy: -160.811971 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -591.987826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523281 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.001 local terms energy: -157.571736 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.803 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -581.757556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005474 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.000 local terms energy: -164.913754 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -573.235157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.235157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.635165 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.000 local terms energy: -159.318048 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.315 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -576.299496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.299496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392660 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.002 local terms energy: -157.078512 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -555.105623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.105623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.629949 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.001 local terms energy: -144.944841 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -551.339942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.339942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.589182 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.412 local terms energy: -151.230344 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -474.534296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.534296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.995122 (E_RNA) where: Base-Base interactions energy: -351.579 where: short stacking energy: -132.924 Base-Backbone interact. energy: -0.320 local terms energy: -125.096485 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -466.360238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.360238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.708972 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -136.639 Base-Backbone interact. energy: 3.783 local terms energy: -131.486311 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 29.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -485.603487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.603487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.128125 (E_RNA) where: Base-Base interactions energy: -359.056 where: short stacking energy: -134.746 Base-Backbone interact. energy: 0.586 local terms energy: -130.658548 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 3.525 (S_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: 156 Temperature: 0.900000 Total energy: -599.031980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086488 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.000 local terms energy: -159.657006 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.430 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -593.256684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.256684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398127 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.002 local terms energy: -169.661451 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -52.486 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -585.380837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.763636 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.211 local terms energy: -157.879254 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.667 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -584.445077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.445077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548589 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.000 local terms energy: -157.958962 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -572.672721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.672721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037633 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.000 local terms energy: -164.776500 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -572.431101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.431101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.543800 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.002 local terms energy: -145.664583 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.514 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -557.089447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.393600 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.005 local terms energy: -141.088309 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -49.909 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: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -496.396811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.396811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.610308 (E_RNA) where: Base-Base interactions energy: -365.826 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.080 local terms energy: -133.704497 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -488.081676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.081676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.183688 (E_RNA) where: Base-Base interactions energy: -366.097 where: short stacking energy: -140.487 Base-Backbone interact. energy: 3.083 local terms energy: -131.169814 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -479.532989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.532989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.835226 (E_RNA) where: Base-Base interactions energy: -370.488 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.002 local terms energy: -134.751067 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 25.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -600.741590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061962 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.000 local terms energy: -175.939598 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -51.049 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -590.379504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.973642 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.005 local terms energy: -168.267487 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -52.176 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: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -577.913912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.913912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061399 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.001 local terms energy: -153.869779 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -568.298497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.298497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392912 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.001 local terms energy: -154.228333 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -559.781883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.781883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434877 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.122 local terms energy: -153.171233 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -47.373 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -580.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187216 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.001 local terms energy: -163.339342 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -551.497306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.497306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.746350 (E_RNA) where: Base-Base interactions energy: -417.486 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.001 local terms energy: -134.258735 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -486.684022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.684022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425006 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -136.377 Base-Backbone interact. energy: 1.730 local terms energy: -128.911191 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -480.790545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.790545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.043606 (E_RNA) where: Base-Base interactions energy: -349.637 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.279 local terms energy: -132.127923 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 1.253 (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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -458.417602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.417602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.527950 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.472 local terms energy: -120.130060 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 26.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -595.372576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583489 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.122 local terms energy: -168.455737 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -592.057822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325021 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.001 local terms energy: -157.246943 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -579.715855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946830 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.010 local terms energy: -158.534861 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.777 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: 158 Temperature: 1.050000 Total energy: -565.253190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.284962 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.212 local terms energy: -157.000388 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -561.550608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.550608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.775577 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.001 local terms energy: -148.705245 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -44.914 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: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -559.367110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.495672 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.001 local terms energy: -150.464653 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -560.665091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.984958 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -159.993 Base-Backbone interact. energy: 0.801 local terms energy: -145.272758 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -486.769884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.769884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.438468 (E_RNA) where: Base-Base interactions energy: -359.233 where: short stacking energy: -136.524 Base-Backbone interact. energy: -0.146 local terms energy: -129.059902 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -471.386629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.386629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.486866 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.002 local terms energy: -128.064268 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 26.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -464.131613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.131613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.283775 (E_RNA) where: Base-Base interactions energy: -344.365 where: short stacking energy: -123.008 Base-Backbone interact. energy: 1.125 local terms energy: -123.043746 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -594.675951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.675951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807168 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.889501 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -599.063678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234185 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.017 local terms energy: -170.194448 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -580.316597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.521287 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.042 local terms energy: -156.395417 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -573.233920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785192 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.001 local terms energy: -154.199603 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -567.599990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858286 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.001 local terms energy: -156.846640 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.136 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -569.791154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.791154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173317 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.008 local terms energy: -152.108425 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -50.678 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: 159 Temperature: 1.200000 Total energy: -547.913680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.913680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.400004 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.001 local terms energy: -147.728695 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -486.130902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.130902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.128950 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.046 local terms energy: -141.737661 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 28.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -480.895794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.895794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.969941 (E_RNA) where: Base-Base interactions energy: -353.192 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.330 local terms energy: -128.448097 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -37.592 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -463.307084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.307084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.632534 (E_RNA) where: Base-Base interactions energy: -345.927 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.578 local terms energy: -121.127676 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -604.004116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535945 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.000 local terms energy: -173.866460 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -584.574249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291894 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.001 local terms energy: -158.617961 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -582.715084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.845614 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.006 local terms energy: -156.731304 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -569.284783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.648473 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -163.900 Base-Backbone interact. energy: 0.024 local terms energy: -142.946393 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -580.194381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.550447 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.003 local terms energy: -159.604226 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -562.449649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804161 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.042 local terms energy: -153.235105 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -541.224946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493444 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.018 local terms energy: -137.587082 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -44.706 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -468.106053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.106053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610557 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -143.919 Base-Backbone interact. energy: 0.271 local terms energy: -124.729238 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 26.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -457.626366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.626366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.694143 (E_RNA) where: Base-Base interactions energy: -321.931 where: short stacking energy: -116.788 Base-Backbone interact. energy: 1.648 local terms energy: -140.411458 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -463.648585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.648585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.672276 (E_RNA) where: Base-Base interactions energy: -343.681 where: short stacking energy: -123.082 Base-Backbone interact. energy: -0.288 local terms energy: -121.702949 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -597.599021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.707056 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.006 local terms energy: -159.638298 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.781 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -591.299456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083351 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.404 local terms energy: -167.768632 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -50.396 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: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -582.333241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.333241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.488856 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.002 local terms energy: -160.421851 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.085 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -574.558553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.827333 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.038 local terms energy: -156.308890 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -574.089219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559718 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.005 local terms energy: -156.143058 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.763 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -556.788539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.070839 (E_RNA) where: Base-Base interactions energy: -402.253 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.001 local terms energy: -154.816932 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -548.923569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.086060 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.001 local terms energy: -130.619960 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -481.560298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.560298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.381602 (E_RNA) where: Base-Base interactions energy: -347.940 where: short stacking energy: -132.543 Base-Backbone interact. energy: 0.346 local terms energy: -135.787788 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -477.584525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.584525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.994029 (E_RNA) where: Base-Base interactions energy: -360.745 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.079 local terms energy: -141.657004 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 24.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -497.509931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.509931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.226915 (E_RNA) where: Base-Base interactions energy: -378.531 where: short stacking energy: -141.138 Base-Backbone interact. energy: 8.026 local terms energy: -127.722046 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -587.306229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426877 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.280 local terms energy: -162.463995 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.720 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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -588.830526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.830526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126348 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.001 local terms energy: -159.417897 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.496 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -580.187562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332367 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.000 local terms energy: -154.249838 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -575.105280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374445 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.043 local terms energy: -154.614027 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -564.342804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.342804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697989 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.001 local terms energy: -148.564388 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -560.660194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883290 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.001 local terms energy: -148.344131 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -490.594916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.594916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.645472 (E_RNA) where: Base-Base interactions energy: -353.556 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.110 local terms energy: -142.979532 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -530.773727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.773727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.791434 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.003 local terms energy: -136.299776 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -514.205173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.205173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.889295 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -137.370 Base-Backbone interact. energy: 0.321 local terms energy: -135.067762 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -456.128814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.128814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.525591 (E_RNA) where: Base-Base interactions energy: -352.486 where: short stacking energy: -134.746 Base-Backbone interact. energy: -0.040 local terms energy: -135.428184 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 31.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -594.247617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.247617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.398920 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.001 local terms energy: -160.513810 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -574.109996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.109996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.119211 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.065 local terms energy: -160.600878 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.390 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.406483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.406483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459386 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.010 local terms energy: -160.109602 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -573.997330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.997330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074282 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.012 local terms energy: -150.622787 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -571.368365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808510 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.000 local terms energy: -155.885478 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -549.274102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.274102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601789 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.010 local terms energy: -146.942971 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -496.903007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.903007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.796423 (E_RNA) where: Base-Base interactions energy: -364.480 where: short stacking energy: -137.063 Base-Backbone interact. energy: -0.786 local terms energy: -133.530012 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -525.976244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.976244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.615625 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.141 local terms energy: -134.451541 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -546.026485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.026485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.117051 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.001 local terms energy: -145.404734 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -465.331899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.331899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.790881 (E_RNA) where: Base-Base interactions energy: -350.861 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.819 local terms energy: -140.111006 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 26.459 (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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -598.714118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.714118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.828845 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -168.576463 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -583.334911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884168 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.000 local terms energy: -161.023604 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.352 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -582.819472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022339 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.042 local terms energy: -161.268561 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.691 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -579.307905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.416495 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.240 local terms energy: -152.734719 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -570.820146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161083 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.002 local terms energy: -153.694220 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -565.892042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.428872 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.001 local terms energy: -150.607216 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.936 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -526.870373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.870373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.017010 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -151.484 Base-Backbone interact. energy: 0.229 local terms energy: -127.640314 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -493.332722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.332722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.931637 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.127 local terms energy: -126.903010 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -535.643184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.643184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.149465 (E_RNA) where: Base-Base interactions energy: -392.888 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.005 local terms energy: -143.256541 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -428.276557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.496813 (E_RNA) where: Base-Base interactions energy: -321.152 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.087 local terms energy: -139.347279 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 32.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -595.115190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304808 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.787 local terms energy: -166.690390 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -601.581245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692212 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.006 local terms energy: -170.041003 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -591.792831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.792831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956794 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -160.202455 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -587.551340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.551340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137400 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.000 local terms energy: -157.515808 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -583.786011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491724 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.577 local terms energy: -166.789977 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -526.018051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.018051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.331758 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -150.990 Base-Backbone interact. energy: 0.116 local terms energy: -143.180198 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -551.315317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.315317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.870964 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.123 local terms energy: -149.843756 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -551.740403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.740403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015732 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.001 local terms energy: -151.755207 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -473.148704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.148704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552460 (E_RNA) where: Base-Base interactions energy: -346.526 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.152 local terms energy: -131.874974 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 5.404 (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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -434.741274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.741274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.466678 (E_RNA) where: Base-Base interactions energy: -330.628 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.119 local terms energy: -137.461758 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 30.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -610.164860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.164860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.343581 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.000 local terms energy: -173.889543 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -589.857890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.857890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017514 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.000 local terms energy: -165.759650 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -51.117 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -585.680797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179710 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.001 local terms energy: -167.484799 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -581.156975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637771 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.005 local terms energy: -161.554804 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -563.109199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.109199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.471968 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.002 local terms energy: -151.580303 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -527.651338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.651338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.082408 (E_RNA) where: Base-Base interactions energy: -393.017 where: short stacking energy: -140.202 Base-Backbone interact. energy: 0.515 local terms energy: -136.088089 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -560.351719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693955 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.005 local terms energy: -152.918905 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.296 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: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -547.731425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.731425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042740 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.289 local terms energy: -137.755485 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -46.563 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -478.319517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.319517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.969979 (E_RNA) where: Base-Base interactions energy: -366.134 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.238 local terms energy: -137.597358 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 25.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -481.178471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.178471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.781488 (E_RNA) where: Base-Base interactions energy: -356.454 where: short stacking energy: -132.085 Base-Backbone interact. energy: 3.302 local terms energy: -129.629782 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -599.451438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.451438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.909061 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.000 local terms energy: -167.207657 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -577.560422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.560422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.595063 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.004 local terms energy: -158.209696 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -584.061058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221253 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -155.520906 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -48.886 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: 167 Temperature: 1.050000 Total energy: -575.759901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007416 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.174 local terms energy: -157.286982 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -51.554 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: 167 Temperature: 1.100000 Total energy: -562.393303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584801 (E_RNA) where: Base-Base interactions energy: -407.500 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.003 local terms energy: -155.082037 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -555.673332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.308167 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.002 local terms energy: -161.722883 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -524.650944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.094641 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.041 local terms energy: -131.204935 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -41.597 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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -548.013660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.013660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.735712 (E_RNA) where: Base-Base interactions energy: -405.349 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.124 local terms energy: -143.262469 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -485.803721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.803721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.402064 (E_RNA) where: Base-Base interactions energy: -372.140 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.024 local terms energy: -138.238231 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 24.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -474.592353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.592353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.577925 (E_RNA) where: Base-Base interactions energy: -347.479 where: short stacking energy: -128.424 Base-Backbone interact. energy: -0.857 local terms energy: -131.241296 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -596.289090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.289090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350518 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.005 local terms energy: -157.251016 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -581.067636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382794 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.002 local terms energy: -165.607968 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -578.288513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.676063 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.003 local terms energy: -155.471036 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.719 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: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -580.760466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000203 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.041 local terms energy: -153.744328 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.673 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -551.580765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.580765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.828880 (E_RNA) where: Base-Base interactions energy: -400.091 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.001 local terms energy: -151.736144 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -46.332 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -556.256761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.256761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.525939 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.123 local terms energy: -154.046983 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -569.134646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.211056 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.001 local terms energy: -153.277491 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -522.465559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.465559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.990457 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.668 local terms energy: -142.758415 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -491.247804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.247804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.266813 (E_RNA) where: Base-Base interactions energy: -376.567 where: short stacking energy: -136.697 Base-Backbone interact. energy: 0.697 local terms energy: -137.396663 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 22.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -465.196289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.196289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.478455 (E_RNA) where: Base-Base interactions energy: -352.216 where: short stacking energy: -122.562 Base-Backbone interact. energy: 0.748 local terms energy: -115.009592 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -35.912 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -595.902400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992641 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.000 local terms energy: -166.746876 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -51.292 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -582.673157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.673157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.918772 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.010 local terms energy: -156.499931 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -584.720553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.720553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928321 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.004 local terms energy: -154.279185 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.602 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -582.824494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908970 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.005 local terms energy: -154.389600 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.595 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -555.006139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269568 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.147 local terms energy: -146.278908 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -560.266345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.266345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.753095 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.006 local terms energy: -147.863364 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -543.346096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.346096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.897802 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.280 local terms energy: -138.378431 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -518.007703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.273083 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -140.709 Base-Backbone interact. energy: 0.750 local terms energy: -131.181060 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -41.371 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -483.587459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.587459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.566145 (E_RNA) where: Base-Base interactions energy: -373.248 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.014 local terms energy: -133.304554 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 22.979 (S_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: 169 Temperature: 1.350000 Total energy: -477.650482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.650482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308234 (E_RNA) where: Base-Base interactions energy: -354.529 where: short stacking energy: -128.355 Base-Backbone interact. energy: 2.414 local terms energy: -127.193829 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 1.658 (S_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: 170 Temperature: 0.900000 Total energy: -601.195117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.195117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557199 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.001 local terms energy: -171.066725 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -579.907038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.705608 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.001 local terms energy: -162.625219 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -593.194564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639458 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.000 local terms energy: -163.133236 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -577.753462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040365 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.124 local terms energy: -158.216083 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -565.259239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552791 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.218 local terms energy: -158.908869 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -47.665 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -547.442476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.442476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.958248 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.004 local terms energy: -143.882464 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -515.499200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.499200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.959465 (E_RNA) where: Base-Base interactions energy: -379.882 where: short stacking energy: -136.550 Base-Backbone interact. energy: 1.767 local terms energy: -137.844982 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -536.830940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.830940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.483598 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.002 local terms energy: -146.610969 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -44.018 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -495.982905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.982905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045457 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -134.305 Base-Backbone interact. energy: -0.960 local terms energy: -131.285125 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -39.101 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -474.328509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.328509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.091355 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.284 local terms energy: -141.858985 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 22.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -606.972817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.972817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.111943 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.007 local terms energy: -163.413991 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -589.368237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462954 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.000 local terms energy: -160.958970 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -575.553449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121835 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.000 local terms energy: -162.207736 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -575.373778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533169 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.003 local terms energy: -150.044242 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.139 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -575.813394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984469 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.000 local terms energy: -156.163773 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -547.281053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.281053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.625309 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.008 local terms energy: -130.874954 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -531.903825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.903825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.492091 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.081 local terms energy: -135.447634 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -41.520 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -542.533942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.855296 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.004 local terms energy: -138.594485 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -44.892 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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -495.921513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.921513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.515116 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -132.633 Base-Backbone interact. energy: 1.022 local terms energy: -133.810476 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -477.145744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.145744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381576 (E_RNA) where: Base-Base interactions energy: -364.422 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.002 local terms energy: -139.957558 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 27.236 (S_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: 172 Temperature: 0.900000 Total energy: -589.482482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623993 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.206 local terms energy: -160.885021 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.097 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -594.878905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088478 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.001 local terms energy: -160.455181 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -52.564 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: 172 Temperature: 1.000000 Total energy: -583.557282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624045 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -154.668337 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -572.887067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394243 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.018 local terms energy: -161.056527 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -577.300119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.433183 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.000 local terms energy: -157.108475 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.198 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -545.393258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550825 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.034 local terms energy: -144.299992 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -526.276829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.276829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.471767 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -141.579 Base-Backbone interact. energy: 0.229 local terms energy: -134.186280 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -41.276 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: 172 Temperature: 1.250000 Total energy: -528.713531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.713531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972576 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.002 local terms energy: -142.755405 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -46.435 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: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -488.193822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.193822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.964793 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.247 local terms energy: -145.085483 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 23.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -482.448361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.448361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.315720 (E_RNA) where: Base-Base interactions energy: -352.658 where: short stacking energy: -127.814 Base-Backbone interact. energy: 3.186 local terms energy: -133.843917 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -36.856 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -596.243720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.243720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689241 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.001 local terms energy: -171.253988 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -50.085 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -598.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899336 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.001 local terms energy: -170.859323 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.853 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: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -579.280948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.387621 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.279 local terms energy: -157.139830 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -579.835719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.835719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163278 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.486 local terms energy: -156.740887 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -570.350047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.350047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.859119 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.000 local terms energy: -155.818034 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -523.756592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.756592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.048092 (E_RNA) where: Base-Base interactions energy: -391.306 where: short stacking energy: -143.146 Base-Backbone interact. energy: 2.174 local terms energy: -135.097434 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -539.819093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.211289 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.046 local terms energy: -146.030829 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -543.808012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.808012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.991690 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.002 local terms energy: -136.320448 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -481.906399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.906399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.141668 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.002 local terms energy: -132.810775 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 25.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -472.554626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.554626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.381586 (E_RNA) where: Base-Base interactions energy: -360.207 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.823 local terms energy: -112.351443 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -598.951944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.951944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001634 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.004 local terms energy: -165.666668 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -593.518401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826820 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.001 local terms energy: -167.317632 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -584.471984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532667 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.156 local terms energy: -159.307800 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.961 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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -574.758263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882828 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.005 local terms energy: -163.764101 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -537.437050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.437050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.591773 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.326 local terms energy: -147.232021 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -554.760471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.760471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370020 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.895 local terms energy: -145.273658 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -554.034005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.034005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186810 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.136 local terms energy: -139.875640 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -550.899886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.899886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.555806 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.001 local terms energy: -150.276393 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.362 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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -478.762021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.762021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.235609 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.001 local terms energy: -138.810527 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 24.474 (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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -476.192927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.192927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.578421 (E_RNA) where: Base-Base interactions energy: -343.544 where: short stacking energy: -125.519 Base-Backbone interact. energy: 0.287 local terms energy: -134.321444 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -604.653869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.653869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794467 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.000 local terms energy: -165.087967 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -603.805419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.805419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095750 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.000 local terms energy: -168.743008 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.988 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: 175 Temperature: 1.000000 Total energy: -583.845386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132623 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.009 local terms energy: -162.959402 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -586.378971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683131 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.043 local terms energy: -156.373569 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.863 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -538.679810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.679810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.227070 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.404 local terms energy: -138.816949 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -563.157802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.157802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.513717 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.006 local terms energy: -159.411439 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -542.095331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.095331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.128098 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.026 local terms energy: -141.244085 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -47.874 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -549.801365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.801365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.045566 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.003 local terms energy: -137.917097 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -50.795 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -454.732186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.732186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.802667 (E_RNA) where: Base-Base interactions energy: -364.729 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.095 local terms energy: -120.288414 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 27.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -486.761181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.761181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.508749 (E_RNA) where: Base-Base interactions energy: -361.369 where: short stacking energy: -122.977 Base-Backbone interact. energy: 4.954 local terms energy: -131.093845 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -40.028 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -595.373100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.373100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.545189 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.042 local terms energy: -168.554103 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -592.275566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.330759 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.002 local terms energy: -159.417049 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -567.558727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.558727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069906 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.036 local terms energy: -153.923368 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -577.983846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227250 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.004 local terms energy: -155.926784 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.507 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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -574.366328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.366328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767816 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.007 local terms energy: -160.396941 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -526.670416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.670416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.022309 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.220 local terms energy: -130.783646 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -549.624201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149314 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.001 local terms energy: -144.933245 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -540.953594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235145 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.049 local terms energy: -141.538641 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -491.521978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.521978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.977112 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.168 local terms energy: -123.161437 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -458.524650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.524650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.381348 (E_RNA) where: Base-Base interactions energy: -349.322 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.011 local terms energy: -138.318112 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 26.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -597.713839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978306 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.002 local terms energy: -162.846972 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.899 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -576.161219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.244102 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.001 local terms energy: -162.467442 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.247 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -572.239535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.887633 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.024 local terms energy: -160.272107 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.646 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -573.828910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984520 (E_RNA) where: Base-Base interactions energy: -426.717 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.581 local terms energy: -149.824367 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -564.578968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.578968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901434 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.001 local terms energy: -151.513470 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.011 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: 177 Temperature: 1.150000 Total energy: -561.363245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473142 (E_RNA) where: Base-Base interactions energy: -405.380 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.001 local terms energy: -156.092511 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -50.879 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: 177 Temperature: 1.200000 Total energy: -529.328970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.328970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.914782 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.092 local terms energy: -132.457989 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -43.816 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -535.557423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.557423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.287457 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.001 local terms energy: -134.687232 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -47.789 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -491.777587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.777587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.427572 (E_RNA) where: Base-Base interactions energy: -353.910 where: short stacking energy: -135.703 Base-Backbone interact. energy: 0.422 local terms energy: -140.939336 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -458.060118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.060118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.653850 (E_RNA) where: Base-Base interactions energy: -345.527 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.118 local terms energy: -143.008900 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 30.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -593.639255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.639255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820551 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.001 local terms energy: -156.644074 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.929 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: 178 Temperature: 0.950000 Total energy: -593.400838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552513 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.001 local terms energy: -164.234844 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -582.162867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583946 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.001 local terms energy: -165.888505 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -52.578 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -576.090969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447756 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.001 local terms energy: -151.336846 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -578.197064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443079 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.001 local terms energy: -170.377752 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -52.861 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: 178 Temperature: 1.150000 Total energy: -556.306082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.519569 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.777461 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -49.989 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -554.698349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.698349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826857 (E_RNA) where: Base-Base interactions energy: -408.316 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.025 local terms energy: -146.486266 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -511.089768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.089768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.956664 (E_RNA) where: Base-Base interactions energy: -378.163 where: short stacking energy: -134.785 Base-Backbone interact. energy: 2.004 local terms energy: -135.797283 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -43.495 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -481.714316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.957884 (E_RNA) where: Base-Base interactions energy: -358.177 where: short stacking energy: -132.578 Base-Backbone interact. energy: -0.008 local terms energy: -148.215171 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 24.244 (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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -470.774170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.774170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.129509 (E_RNA) where: Base-Base interactions energy: -354.381 where: short stacking energy: -131.645 Base-Backbone interact. energy: -1.089 local terms energy: -117.659936 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -598.930142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004405 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.000 local terms energy: -168.529859 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -588.011435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.011435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.364094 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.043 local terms energy: -164.262357 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -585.615405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776823 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.001 local terms energy: -152.740032 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -573.171218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.171218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879827 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.001 local terms energy: -155.393924 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -586.438201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.438201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561714 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.001 local terms energy: -158.266182 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.556 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -548.928226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.147077 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -158.538 Base-Backbone interact. energy: 0.997 local terms energy: -133.373443 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -547.072563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.072563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472109 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.024 local terms energy: -141.900392 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -498.352013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.352013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.535505 (E_RNA) where: Base-Base interactions energy: -385.038 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.045 local terms energy: -135.753710 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 22.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -515.777443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.777443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.613490 (E_RNA) where: Base-Base interactions energy: -376.794 where: short stacking energy: -130.136 Base-Backbone interact. energy: 0.975 local terms energy: -140.794836 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -40.259 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -476.086938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.086938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.900024 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -124.945 Base-Backbone interact. energy: -1.038 local terms energy: -131.333290 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -587.744433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.978951 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.001 local terms energy: -155.680934 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.043 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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -592.802474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.853016 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -161.043327 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -577.694455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908287 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.010 local terms energy: -157.212597 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -48.916 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -569.290882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.564732 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.001 local terms energy: -152.843765 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -559.789996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157921 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.002 local terms energy: -151.402501 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.128 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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -555.933846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.933846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412158 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.008 local terms energy: -158.718239 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -556.085864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.085864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.708410 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.002 local terms energy: -150.362352 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -482.419610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.419610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.335199 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.015 local terms energy: -131.484848 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 23.916 (S_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: 180 Temperature: 1.300000 Total energy: -489.094237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.646191 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -137.532 Base-Backbone interact. energy: 2.778 local terms energy: -120.792332 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -36.592 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -488.139900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.139900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.357083 (E_RNA) where: Base-Base interactions energy: -362.146 where: short stacking energy: -136.445 Base-Backbone interact. energy: 0.193 local terms energy: -128.403780 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -585.889033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052408 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.000 local terms energy: -168.608049 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -593.918228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147364 (E_RNA) where: Base-Base interactions energy: -423.456 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.011 local terms energy: -170.680672 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.845 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -587.088788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392068 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.042 local terms energy: -158.012077 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -50.108 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -578.770831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.908101 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.239 local terms energy: -153.398876 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -571.381769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.381769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848336 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.002 local terms energy: -152.324295 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -558.840148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.840148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984376 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.218 local terms energy: -138.962274 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -560.065362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435469 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.001 local terms energy: -153.837723 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -494.090872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.090872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.930896 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.005 local terms energy: -136.512029 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 22.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -476.407273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.407273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.656610 (E_RNA) where: Base-Base interactions energy: -352.899 where: short stacking energy: -126.640 Base-Backbone interact. energy: 1.251 local terms energy: -127.008070 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -469.903746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.903746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.461261 (E_RNA) where: Base-Base interactions energy: -358.779 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.087 local terms energy: -111.594808 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -39.407 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: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -593.445056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.724748 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.280 local terms energy: -155.633357 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -584.157759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326539 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.289 local terms energy: -155.093102 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -588.755462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961980 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.000 local terms energy: -158.636619 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -561.521379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120525 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.001 local terms energy: -141.772275 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -569.579149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645322 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.001 local terms energy: -147.840290 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -572.724384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925330 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.006 local terms energy: -154.731146 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -553.272107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.272107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.003083 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.588 local terms energy: -147.719206 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -482.606003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.606003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.783477 (E_RNA) where: Base-Base interactions energy: -375.505 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.366 local terms energy: -130.332218 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 22.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -477.832562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.832562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.848028 (E_RNA) where: Base-Base interactions energy: -344.658 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.847 local terms energy: -136.343275 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -512.919412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.919412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.570401 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.001 local terms energy: -128.747469 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -595.739968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911375 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.001 local terms energy: -161.992401 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.629 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -591.447901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.719031 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -164.048397 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -50.635 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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -576.198889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.198889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359506 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.001 local terms energy: -154.333888 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -568.284981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.284981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402895 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.000 local terms energy: -147.911636 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -48.012 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -570.422126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660193 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.578 local terms energy: -146.393299 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -570.224834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.224834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.670893 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.003 local terms energy: -154.663854 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -556.190718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.556031 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -144.678024 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -471.836986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.836986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.996673 (E_RNA) where: Base-Base interactions energy: -336.281 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.166 local terms energy: -137.550426 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 2.160 (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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -459.530329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.530329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.771649 (E_RNA) where: Base-Base interactions energy: -341.218 where: short stacking energy: -128.755 Base-Backbone interact. energy: -0.122 local terms energy: -136.431570 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 18.241 (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: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -500.659252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.722157 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.007 local terms energy: -140.843397 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -590.165280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276513 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.000 local terms energy: -159.587429 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -591.814147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.036670 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.001 local terms energy: -163.688184 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -583.819745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902061 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.004 local terms energy: -158.618456 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -578.565810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991808 (E_RNA) where: Base-Base interactions energy: -415.235 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.009 local terms energy: -163.747940 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -566.374502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.374502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778656 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.002 local terms energy: -158.909298 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -565.331285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.331285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486174 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.001 local terms energy: -148.986986 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -559.680538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078545 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.015 local terms energy: -153.486653 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -47.634 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -474.974983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.974983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.478647 (E_RNA) where: Base-Base interactions energy: -353.155 where: short stacking energy: -130.475 Base-Backbone interact. energy: 1.172 local terms energy: -126.495342 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -508.088898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.088898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.201142 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.012 local terms energy: -136.127289 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -445.833247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.833247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.128439 (E_RNA) where: Base-Base interactions energy: -346.603 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.013 local terms energy: -124.512330 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 25.295 (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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -584.131440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.131440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441513 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.141 local terms energy: -154.166568 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -587.246733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.246733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706816 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.000 local terms energy: -164.738455 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.327 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -592.506285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888756 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.001 local terms energy: -164.508897 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -569.976345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224091 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.009 local terms energy: -149.426844 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -572.815256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945113 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.002 local terms energy: -152.043972 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -564.624113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.920313 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.001 local terms energy: -149.226146 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -551.102097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.102097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.836319 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -153.721 Base-Backbone interact. energy: 1.026 local terms energy: -149.462570 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -529.710660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.710660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.944540 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.337 local terms energy: -142.249263 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -471.988340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.988340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.338611 (E_RNA) where: Base-Base interactions energy: -359.410 where: short stacking energy: -129.210 Base-Backbone interact. energy: 3.490 local terms energy: -117.418467 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -40.236 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -450.947026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.947026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397924 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -140.819 Base-Backbone interact. energy: -0.005 local terms energy: -131.548541 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 28.451 (S_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: 186 Temperature: 0.900000 Total energy: -592.491161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.606594 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.000 local terms energy: -166.247357 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -592.603302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.692650 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.083 local terms energy: -169.870606 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -590.814702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.814702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062972 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.001 local terms energy: -159.080103 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -584.918014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330014 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.076 local terms energy: -159.511147 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.510 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -563.333019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.581411 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.177 local terms energy: -147.687125 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.721 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: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -568.465267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640574 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.004 local terms energy: -157.327542 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -550.202284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.202284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.336993 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.005 local terms energy: -135.646889 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -45.805 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -532.871393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.294536 (E_RNA) where: Base-Base interactions energy: -400.625 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.024 local terms energy: -132.645834 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -480.393271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.393271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.231241 (E_RNA) where: Base-Base interactions energy: -354.120 where: short stacking energy: -130.876 Base-Backbone interact. energy: 2.530 local terms energy: -129.641501 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -459.725773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.725773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.851357 (E_RNA) where: Base-Base interactions energy: -356.192 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.058 local terms energy: -129.601014 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 26.126 (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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -601.416442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.416442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.667454 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.041 local terms energy: -164.189708 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.070 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: 187 Temperature: 0.950000 Total energy: -592.608697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.608697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.684207 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.000 local terms energy: -161.736093 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -570.506301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059746 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.042 local terms energy: -160.342171 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -576.506005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.506005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744781 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.002 local terms energy: -148.958119 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -579.800722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.392810 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.139 local terms energy: -158.477023 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.440 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: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -548.152623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886850 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.002 local terms energy: -144.634823 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -564.052879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585745 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.001 local terms energy: -151.900659 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.573 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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -549.870711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.870711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.240568 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.006 local terms energy: -145.774063 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -51.601 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -492.635880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.635880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.374029 (E_RNA) where: Base-Base interactions energy: -357.038 where: short stacking energy: -134.701 Base-Backbone interact. energy: 0.046 local terms energy: -137.381791 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -462.697108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.697108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.232921 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.576 local terms energy: -128.974515 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 31.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -596.379123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587971 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.012 local terms energy: -162.829994 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -590.403668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.539956 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.000 local terms energy: -161.100892 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.724034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801738 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.009 local terms energy: -164.176815 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -563.268102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.268102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.492500 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.003 local terms energy: -154.896411 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -565.067139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348897 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.244 local terms energy: -161.432893 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -565.613827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.613827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831524 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.008 local terms energy: -153.699615 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.968 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -563.052079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.052079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.716220 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.165 local terms energy: -153.847793 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -47.762 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -539.958342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.958342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.335842 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.006 local terms energy: -135.887305 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -479.264147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.447984 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.034 local terms energy: -137.117883 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 25.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -486.271182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.271182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293113 (E_RNA) where: Base-Base interactions energy: -361.286 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.025 local terms energy: -125.981708 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -38.244 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -592.018141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.197366 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.553852 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -593.590311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.590311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917072 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.004 local terms energy: -164.929681 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -49.534 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -582.593723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232387 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.001 local terms energy: -156.405945 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.036 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -576.940347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.470007 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.157 local terms energy: -160.059428 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -564.097211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.505397 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.001 local terms energy: -152.589313 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.424 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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -560.073532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.073532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304362 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.002 local terms energy: -139.729996 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -556.474260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.474260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893620 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.002 local terms energy: -152.288066 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -48.714 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: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -548.612013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952755 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.017 local terms energy: -145.254232 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -483.069818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.069818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.695084 (E_RNA) where: Base-Base interactions energy: -362.769 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.121 local terms energy: -138.805383 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 18.625 (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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -438.133872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.133872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.410972 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -113.780 Base-Backbone interact. energy: 1.846 local terms energy: -112.464510 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.066101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.066101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235475 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.000 local terms energy: -172.246651 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -593.178788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292353 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.001 local terms energy: -166.802388 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.744 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: 190 Temperature: 1.000000 Total energy: -581.006692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.165710 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -153.327890 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.039 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -567.319089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.319089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641294 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.002 local terms energy: -153.031357 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -565.112376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.112376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622994 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.004 local terms energy: -149.813095 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -549.776204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.776204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.011860 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.040 local terms energy: -144.739897 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -555.632206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.632206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.894616 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.361 local terms energy: -139.422077 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -556.813276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.047147 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.240 local terms energy: -143.310068 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -486.296540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.296540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.443467 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.026 local terms energy: -144.461480 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 25.147 (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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -466.095503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.095503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.222331 (E_RNA) where: Base-Base interactions energy: -342.771 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.350 local terms energy: -127.100842 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.978151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.978151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134991 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.003 local terms energy: -166.320857 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -588.409126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721265 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.002 local terms energy: -159.880335 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -587.650281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.650281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746062 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.003 local terms energy: -159.752438 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.009 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -573.418657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.418657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717916 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.122 local terms energy: -156.627830 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.299 (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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -566.741977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919375 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.000 local terms energy: -155.773043 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -567.018971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.410737 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.001 local terms energy: -148.025174 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.039 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -547.135877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.135877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650823 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.000 local terms energy: -150.259924 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -548.965224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.965224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124328 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.002 local terms energy: -136.721772 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -48.771 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -478.796733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.796733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.496163 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.006 local terms energy: -133.873435 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 26.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -474.164727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081410 (E_RNA) where: Base-Base interactions energy: -342.364 where: short stacking energy: -133.617 Base-Backbone interact. energy: 1.556 local terms energy: -135.273635 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -596.449588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559209 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.002 local terms energy: -169.081796 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.725 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: 192 Temperature: 0.950000 Total energy: -594.794788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268953 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.000 local terms energy: -169.510551 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.357 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: 192 Temperature: 1.000000 Total energy: -583.464355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523957 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.002 local terms energy: -154.909362 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -579.831648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.831648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.114482 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.003 local terms energy: -152.345330 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -572.370371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590269 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.000 local terms energy: -150.043601 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.669 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -560.005187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.154066 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.001 local terms energy: -148.871400 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.719 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -557.920120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.920120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.149383 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.003 local terms energy: -151.662906 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.148 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -544.029614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.029614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.276960 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.018 local terms energy: -145.207158 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -489.944232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.944232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755565 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.268 local terms energy: -125.090262 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -470.848665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.848665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.670850 (E_RNA) where: Base-Base interactions energy: -354.200 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.015 local terms energy: -139.455926 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 22.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -601.076004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.484790 (E_RNA) where: Base-Base interactions energy: -431.890 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.001 local terms energy: -169.593873 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.848 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: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -587.702612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961998 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.004 local terms energy: -164.120318 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -591.986964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.025002 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -159.392 Base-Backbone interact. energy: 1.722 local terms energy: -165.382114 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -581.586066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937845 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.002 local terms energy: -157.122289 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -577.508688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.508688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593738 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.001 local terms energy: -153.705820 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -584.961018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.961018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203629 (E_RNA) where: Base-Base interactions energy: -416.043 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.238 local terms energy: -168.922048 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -51.567 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: 193 Temperature: 1.200000 Total energy: -558.593793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887188 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.123 local terms energy: -147.801942 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -553.446382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.446382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611831 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.291 local terms energy: -152.728219 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -550.529748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.529748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.760101 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -157.121 Base-Backbone interact. energy: 0.774 local terms energy: -144.308452 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -45.406 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: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -453.584454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.584454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.027354 (E_RNA) where: Base-Base interactions energy: -346.883 where: short stacking energy: -126.661 Base-Backbone interact. energy: -0.195 local terms energy: -132.949058 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 26.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -593.663970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867021 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.001 local terms energy: -166.262702 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.880 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -590.123751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367416 (E_RNA) where: Base-Base interactions energy: -431.381 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.122 local terms energy: -158.863986 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -584.035152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.163431 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.001 local terms energy: -164.177158 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.966 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -586.931333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.931333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.270722 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.131 local terms energy: -157.551046 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -49.821 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -573.469793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.695911 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.004 local terms energy: -157.180473 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -51.178 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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -557.147609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535827 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.315 local terms energy: -148.113707 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.499 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -547.577499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196406 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.015 local terms energy: -139.881761 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -542.685442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.685442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353414 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.309 local terms energy: -149.810212 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -539.890196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127532 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.009 local terms energy: -136.461916 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -445.437066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.437066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.664455 (E_RNA) where: Base-Base interactions energy: -349.262 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.590 local terms energy: -117.813051 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 22.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -592.627041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.627041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779548 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.002 local terms energy: -165.089116 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -595.012802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.213905 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.001 local terms energy: -165.311315 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -581.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039216 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.001 local terms energy: -159.056729 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -587.451899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.451899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.558523 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -157.585181 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.414 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -579.164621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314268 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.001 local terms energy: -156.787487 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.710823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061552 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.234 local terms energy: -152.030972 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.539 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: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -556.877271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.877271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.166709 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.003 local terms energy: -151.015223 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -547.509684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.509684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657148 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.007 local terms energy: -135.699247 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.516 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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -531.459715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.459715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748879 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.005 local terms energy: -129.083231 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -456.230691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.230691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.270094 (E_RNA) where: Base-Base interactions energy: -345.942 where: short stacking energy: -132.326 Base-Backbone interact. energy: -0.020 local terms energy: -131.308047 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 21.039 (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: 196 Temperature: 0.900000 Total energy: -601.015050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.015050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334516 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.000 local terms energy: -157.694093 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.922 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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -594.371653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616900 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.001 local terms energy: -163.103708 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -587.570894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.636420 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.003 local terms energy: -158.817110 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -577.637115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799190 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.004 local terms energy: -151.408965 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -566.998644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.118774 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.001 local terms energy: -155.477012 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -582.786716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.786716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137343 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.002 local terms energy: -160.810570 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.724 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -555.239212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.193432 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.122 local terms energy: -164.329584 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.954 (S_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: 196 Temperature: 1.250000 Total energy: -559.220165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.799827 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.034 local terms energy: -163.144793 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -464.667168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.667168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.413259 (E_RNA) where: Base-Base interactions energy: -364.204 where: short stacking energy: -135.543 Base-Backbone interact. energy: -0.196 local terms energy: -123.013594 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 22.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -508.674249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.674249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.511767 (E_RNA) where: Base-Base interactions energy: -381.500 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.001 local terms energy: -130.054169 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -596.216515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.423277 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.044 local terms energy: -157.514828 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -591.117838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.681400 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.072 local terms energy: -161.619569 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -580.001584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406980 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.041 local terms energy: -157.649977 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -568.894504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.011613 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.003 local terms energy: -154.492652 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -573.616529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.616529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892863 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.001 local terms energy: -156.059796 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -51.422 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -565.721757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189406 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.001 local terms energy: -157.387662 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -49.518 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -549.390728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.390728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634769 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.003 local terms energy: -140.993078 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -545.549161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.549161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972669 (E_RNA) where: Base-Base interactions energy: -404.790 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.006 local terms energy: -141.176828 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.450 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: 197 Temperature: 1.300000 Total energy: -452.328079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.328079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.537441 (E_RNA) where: Base-Base interactions energy: -346.875 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.010 local terms energy: -128.652097 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 23.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -514.138945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.138945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.907637 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.006 local terms energy: -128.660070 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -598.635262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.635262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921029 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.001 local terms energy: -162.933329 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -596.237886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596084 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.000 local terms energy: -162.253120 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -51.026 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -589.917872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149232 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.290 local terms energy: -162.212464 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -46.921 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -577.225339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622339 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.048 local terms energy: -156.921193 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -48.802 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -579.236006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141376 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.003 local terms energy: -152.105500 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.905 (S_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: 198 Temperature: 1.150000 Total energy: -561.818846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.818846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.166802 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.000 local terms energy: -144.365426 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -552.481877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132640 (E_RNA) where: Base-Base interactions energy: -399.749 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.005 local terms energy: -153.378618 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -539.960679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.589962 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.002 local terms energy: -138.356421 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -527.932236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.932236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146036 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.003 local terms energy: -142.559313 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -475.957835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.957835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.401782 (E_RNA) where: Base-Base interactions energy: -362.132 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.046 local terms energy: -143.224221 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 29.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -593.726003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.980039 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.001 local terms energy: -163.165558 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -584.417797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652457 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.217 local terms energy: -162.778241 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.970 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -588.481024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732195 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.008 local terms energy: -159.043113 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -580.068971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366533 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.001 local terms energy: -160.873228 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -577.318625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.822510 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.002 local terms energy: -161.347528 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -561.089772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334372 (E_RNA) where: Base-Base interactions energy: -413.993 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.001 local terms energy: -147.340687 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -48.589 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: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -554.389655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.389655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510738 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.001 local terms energy: -145.709109 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -543.331604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.331604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594447 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.007 local terms energy: -142.717745 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -534.180339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.180339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.860127 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.008 local terms energy: -136.742566 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -463.376500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.376500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.932326 (E_RNA) where: Base-Base interactions energy: -348.567 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.003 local terms energy: -139.362033 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 24.556 (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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -605.843642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.843642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981495 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -170.856983 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -585.751912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858246 (E_RNA) where: Base-Base interactions energy: -427.126 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.001 local terms energy: -158.730906 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -588.084122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.084122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.451825 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.241 local terms energy: -161.994219 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -582.948250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074703 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.001 local terms energy: -156.097229 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -585.976033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081662 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.242 local terms energy: -158.912889 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -566.579347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017356 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.001 local terms energy: -148.486691 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.514 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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -560.961654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.167028 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.002 local terms energy: -158.736515 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -540.396378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.396378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.082597 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.019 local terms energy: -134.720797 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -474.796699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.796699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.429812 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.138 local terms energy: -141.253555 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 24.633 (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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -510.242855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.242855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.028225 (E_RNA) where: Base-Base interactions energy: -373.929 where: short stacking energy: -142.320 Base-Backbone interact. energy: 0.746 local terms energy: -140.136202 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -591.533953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756974 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.002 local terms energy: -163.645290 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -594.035298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322359 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.001 local terms energy: -161.835383 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -585.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361187 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.027 local terms energy: -164.175890 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -52.650 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -577.567827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886625 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.248 local terms energy: -159.656226 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -575.095544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.095544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254045 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.010 local terms energy: -160.276718 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -561.500209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.500209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.709963 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.003 local terms energy: -152.823074 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -541.974738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.974738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.631388 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.003 local terms energy: -144.060966 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -554.961679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.961679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932762 (E_RNA) where: Base-Base interactions energy: -405.487 where: short stacking energy: -158.743 Base-Backbone interact. energy: 0.139 local terms energy: -150.584700 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -50.084 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -478.533561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.533561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.442488 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.627 local terms energy: -136.559498 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 30.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -507.769500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.769500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.061957 (E_RNA) where: Base-Base interactions energy: -381.879 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.107 local terms energy: -128.424447 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.811635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860620 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.240 local terms energy: -166.465702 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -593.513149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795204 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.001 local terms energy: -162.665196 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -598.948542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.948542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156908 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -160.269 Base-Backbone interact. energy: 0.134 local terms energy: -170.515033 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -53.103 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -579.543249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.543249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996016 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.000 local terms energy: -151.335446 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -50.481 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -578.823326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.927043 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.000 local terms energy: -156.732366 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -572.052057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503847 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.009 local terms energy: -157.309330 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -562.374076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.374076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696131 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.043 local terms energy: -148.767543 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -51.274 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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -541.964043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.742320 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.002 local terms energy: -142.374017 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -517.116552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.116552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.265313 (E_RNA) where: Base-Base interactions energy: -391.284 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.003 local terms energy: -130.285856 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -493.006589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.006589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.683418 (E_RNA) where: Base-Base interactions energy: -379.432 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.001 local terms energy: -135.250743 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 21.677 (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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -596.159016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470676 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -170.254 Base-Backbone interact. energy: 0.643 local terms energy: -159.340094 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -591.811717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937571 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -162.237 Base-Backbone interact. energy: 1.487 local terms energy: -171.552886 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -591.394660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709939 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.007 local terms energy: -167.297392 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.315 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -581.642598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.642598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.938127 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.001 local terms energy: -159.315674 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.507 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -561.955846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.955846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180349 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.001 local terms energy: -137.243411 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -569.885561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.108362 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.003 local terms energy: -146.007290 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -559.588992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.588992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.780715 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.045 local terms energy: -147.469704 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.861 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -547.855065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.855065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032847 (E_RNA) where: Base-Base interactions energy: -405.443 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.005 local terms energy: -143.891036 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -540.944694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.944694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071807 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.001 local terms energy: -140.598812 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -48.590 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -451.432350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.432350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.802864 (E_RNA) where: Base-Base interactions energy: -348.401 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.005 local terms energy: -129.397131 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 26.371 (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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -591.994761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342479 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.001 local terms energy: -158.003150 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -51.848 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -598.193137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.193137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307306 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.001 local terms energy: -164.142925 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -590.515767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971778 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.000 local terms energy: -169.832880 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -577.629809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866966 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.001 local terms energy: -157.623786 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -563.964286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256490 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.083 local terms energy: -145.788005 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -555.903732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.064722 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.002 local terms energy: -142.570433 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.302 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -540.820468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.820468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156087 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -149.649 Base-Backbone interact. energy: 0.673 local terms energy: -144.229693 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -45.306 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -551.795950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933290 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.002 local terms energy: -139.328703 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.996 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -542.000347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.000347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.295027 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.002 local terms energy: -133.250496 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -455.566800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.566800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.912028 (E_RNA) where: Base-Base interactions energy: -341.997 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.005 local terms energy: -137.910344 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 24.345 (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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -598.334018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552875 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -162.377 Base-Backbone interact. energy: 0.057 local terms energy: -170.364385 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.101 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: 205 Temperature: 0.950000 Total energy: -594.645188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126789 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.013 local terms energy: -160.646672 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.737 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: 205 Temperature: 1.000000 Total energy: -585.254076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530573 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.000 local terms energy: -160.204259 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -583.725152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.725152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501330 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.000 local terms energy: -159.076057 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -569.048981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.048981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.315443 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.005 local terms energy: -156.850941 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -550.891059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.891059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071298 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.001 local terms energy: -139.751397 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.066 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: 205 Temperature: 1.200000 Total energy: -549.285747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.285747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.033300 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.012 local terms energy: -147.727946 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -50.811 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -558.562930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979743 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.004 local terms energy: -137.337296 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -544.820704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.820704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.190179 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.003 local terms energy: -143.515599 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -467.071494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.071494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.354327 (E_RNA) where: Base-Base interactions energy: -355.190 where: short stacking energy: -143.089 Base-Backbone interact. energy: 0.117 local terms energy: -139.281248 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 27.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -599.987349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.987349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344266 (E_RNA) where: Base-Base interactions energy: -431.934 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.001 local terms energy: -168.408614 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -597.480036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.532573 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.199 local terms energy: -166.597773 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -597.536448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.640602 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.001 local terms energy: -169.603661 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -52.552 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -583.584272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.584272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009585 (E_RNA) where: Base-Base interactions energy: -419.867 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.001 local terms energy: -164.141351 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.845 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -563.083477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.314772 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.001 local terms energy: -152.689198 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -552.804160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.015856 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -155.486 Base-Backbone interact. energy: 0.245 local terms energy: -147.535079 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -552.419119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.419119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.849134 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.001 local terms energy: -144.302093 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -539.518155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.093379 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.021 local terms energy: -151.993886 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -540.920391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.920391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280715 (E_RNA) where: Base-Base interactions energy: -406.082 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.013 local terms energy: -135.185235 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -48.983 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -457.230301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.230301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.099858 (E_RNA) where: Base-Base interactions energy: -352.526 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.006 local terms energy: -130.567520 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 25.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -603.911112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.130839 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.003 local terms energy: -175.543618 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -52.243 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -596.593434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.053028 (E_RNA) where: Base-Base interactions energy: -437.674 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.004 local terms energy: -159.374360 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -591.397153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.397153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538215 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.001 local terms energy: -160.097171 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -557.769552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.163637 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.611 local terms energy: -151.283577 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -45.813 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: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -555.430255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.395164 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.331 local terms energy: -143.849443 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -44.889 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: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -558.006455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.162478 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.004 local terms energy: -155.949574 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -555.784791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035544 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -151.893 Base-Backbone interact. energy: 1.814 local terms energy: -153.878270 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -558.027143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148506 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.001 local terms energy: -152.284000 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -530.665452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.665452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910360 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.054 local terms energy: -134.942801 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -492.134978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.134978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.599153 (E_RNA) where: Base-Base interactions energy: -378.550 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.001 local terms energy: -139.047939 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 25.464 (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: 208 Temperature: 0.900000 Total energy: -595.062419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180410 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.001 local terms energy: -158.903684 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.815 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -594.248293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618306 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.006 local terms energy: -162.830076 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -576.053055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.053055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372363 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.001 local terms energy: -161.984597 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -580.977582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.977582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134395 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.003 local terms energy: -154.120751 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.489 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -568.754049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.958722 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.020 local terms energy: -155.709555 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -49.805 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: 208 Temperature: 1.150000 Total energy: -542.339070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.339070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.579446 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.036 local terms energy: -144.875011 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -550.983125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.114069 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.002 local terms energy: -148.172428 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -553.840440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.098795 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.183 local terms energy: -141.919810 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -46.720 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: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -518.839674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.049832 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -137.730 Base-Backbone interact. energy: -0.004 local terms energy: -131.582142 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -462.009156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.009156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.444950 (E_RNA) where: Base-Base interactions energy: -354.445 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.122 local terms energy: -136.877913 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 29.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -595.862470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138160 (E_RNA) where: Base-Base interactions energy: -434.253 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.001 local terms energy: -161.884873 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.537 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: 209 Temperature: 0.950000 Total energy: -596.388526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.388526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.515749 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.004 local terms energy: -166.728040 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -581.693041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.693041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832746 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.041 local terms energy: -160.457476 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -572.070068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487399 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.001 local terms energy: -158.367077 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.417 (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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -575.076802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521972 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.004 local terms energy: -166.594811 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -557.701845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.701845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216696 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.001 local terms energy: -148.900671 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -47.575 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -547.675224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.675224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.037208 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.007 local terms energy: -139.872466 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.043 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: 209 Temperature: 1.250000 Total energy: -517.713673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.713673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.569737 (E_RNA) where: Base-Base interactions energy: -373.768 where: short stacking energy: -138.839 Base-Backbone interact. energy: -0.010 local terms energy: -144.976442 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.856 (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: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -543.021633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.021633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722323 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.010 local terms energy: -139.120515 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -479.250925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334237 (E_RNA) where: Base-Base interactions energy: -367.792 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.190 local terms energy: -136.351997 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 25.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -597.112192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.611520 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.001 local terms energy: -169.317986 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -597.219804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.219804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.246660 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -162.737 Base-Backbone interact. energy: 0.833 local terms energy: -169.459197 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -575.907820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.907820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464191 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.280 local terms energy: -160.904284 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -570.600364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.600364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.754801 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.016 local terms energy: -152.731190 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -560.103661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.103661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855468 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.157 local terms energy: -149.736808 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.398 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: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -571.555679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.555679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.968635 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.122 local terms energy: -154.069516 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -50.426 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -552.283259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.283259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.989450 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.001 local terms energy: -151.837181 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.033 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: 210 Temperature: 1.250000 Total energy: -507.855442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.855442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689190 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -129.563 Base-Backbone interact. energy: 0.608 local terms energy: -132.599853 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -467.379788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.379788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.174307 (E_RNA) where: Base-Base interactions energy: -350.302 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.003 local terms energy: -143.869830 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 26.795 (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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -529.286842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.286842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.878211 (E_RNA) where: Base-Base interactions energy: -391.832 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.001 local terms energy: -138.273811 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -600.048148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.048148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243695 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.000 local terms energy: -165.085848 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -587.240081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.240081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442212 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.002 local terms energy: -160.498287 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.746 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -577.748680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213301 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.224 local terms energy: -157.531972 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.781 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: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -584.015591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.015591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.241718 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -149.754424 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.657 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -567.527200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.527200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693362 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.018 local terms energy: -149.381141 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -567.806661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432248 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.001 local terms energy: -163.787236 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -556.773636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332470 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.005 local terms energy: -149.747084 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.977 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: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -478.485689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.485689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928659 (E_RNA) where: Base-Base interactions energy: -377.688 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.001 local terms energy: -130.239632 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 29.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -493.212382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.445355 (E_RNA) where: Base-Base interactions energy: -368.133 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.257 local terms energy: -129.054763 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -525.077175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.077175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.928579 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.103 local terms energy: -135.350375 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -599.310113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451790 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.001 local terms energy: -166.128526 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.407 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -588.064404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225828 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.001 local terms energy: -161.675620 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -586.822492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018748 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.003 local terms energy: -152.964252 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -577.312130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696250 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.241 local terms energy: -159.766613 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.227 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -570.126051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.126051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.725758 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.003 local terms energy: -159.858330 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.657 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -562.664456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.664456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808968 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.004 local terms energy: -148.755894 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -561.387233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.387233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.565831 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.217 local terms energy: -149.287764 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -496.994070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.994070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.377171 (E_RNA) where: Base-Base interactions energy: -376.542 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.042 local terms energy: -146.792733 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 26.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -522.118858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.118858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.843930 (E_RNA) where: Base-Base interactions energy: -393.596 where: short stacking energy: -147.033 Base-Backbone interact. energy: 2.285 local terms energy: -131.636476 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -481.291949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.291949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.351083 (E_RNA) where: Base-Base interactions energy: -370.456 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.027 local terms energy: -114.576022 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -599.599603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.599603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.788474 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.000 local terms energy: -165.850663 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -589.651412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869156 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.125 local terms energy: -167.732604 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.934 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -581.936149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982210 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.001 local terms energy: -157.396243 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -581.612118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974697 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.217 local terms energy: -156.597937 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -591.605648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786837 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.003 local terms energy: -162.647877 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -52.099 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -552.638602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.638602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.070954 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.081 local terms energy: -152.079940 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -46.697 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -554.826688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026074 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.143 local terms energy: -141.706208 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -531.847555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.363314 (E_RNA) where: Base-Base interactions energy: -403.383 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.025 local terms energy: -131.435642 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -492.988816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.988816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.353739 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.707 local terms energy: -149.272624 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 26.365 (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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -469.053681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.053681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.854232 (E_RNA) where: Base-Base interactions energy: -342.205 where: short stacking energy: -125.232 Base-Backbone interact. energy: -0.014 local terms energy: -128.690276 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -595.909096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.909096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339850 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.000 local terms energy: -167.649575 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -586.039233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.039233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.415655 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.867 local terms energy: -163.034750 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -583.471318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.471318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771544 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.000 local terms energy: -165.331750 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.589 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -579.624258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.624258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.127412 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.003 local terms energy: -161.322312 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -578.669006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.669006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815740 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.003 local terms energy: -160.865172 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.558 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: 214 Temperature: 1.150000 Total energy: -560.417930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.807617 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.307 local terms energy: -152.099517 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -548.374060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.374060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559596 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.275 local terms energy: -143.361386 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -550.283965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.283965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717985 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.002 local terms energy: -140.602299 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -463.081654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.081654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.732115 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.172 local terms energy: -116.567974 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -467.200474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.200474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.928969 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.002 local terms energy: -118.898379 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 22.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -603.455810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.455810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.647671 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.001 local terms energy: -166.944435 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.342 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -596.888998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479770 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.001 local terms energy: -157.315475 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.818 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -587.303296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528590 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.001 local terms energy: -167.965243 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.991 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -583.142878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.410053 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.125 local terms energy: -159.289431 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.703 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -571.259117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449675 (E_RNA) where: Base-Base interactions energy: -414.012 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.002 local terms energy: -157.435243 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.902 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -557.602595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.602595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.742220 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.001 local terms energy: -146.769563 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -545.611801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.611801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324285 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.002 local terms energy: -138.793271 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.292 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -560.361119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171527 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.011 local terms energy: -148.892767 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.545 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -481.144448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.144448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.917817 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -136.713 Base-Backbone interact. energy: -0.426 local terms energy: -139.921172 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 6.773 (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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -472.627382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.627382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.001532 (E_RNA) where: Base-Base interactions energy: -363.596 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.010 local terms energy: -132.394810 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 23.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -602.184272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.184272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432591 (E_RNA) where: Base-Base interactions energy: -433.041 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.001 local terms energy: -169.390737 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.173351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429152 (E_RNA) where: Base-Base interactions energy: -433.973 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.575 local terms energy: -158.881396 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -51.363 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -585.919918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.072869 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.003 local terms energy: -155.836055 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -577.381208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704955 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.031 local terms energy: -154.557833 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.371 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -561.202629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386728 (E_RNA) where: Base-Base interactions energy: -408.895 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.124 local terms energy: -152.368607 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.801 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -569.859975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231218 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.001 local terms energy: -166.014170 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -559.427487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.677540 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.007 local terms energy: -148.649625 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -538.784873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297393 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.005 local terms energy: -137.776798 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -469.274470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.274470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.792856 (E_RNA) where: Base-Base interactions energy: -361.903 where: short stacking energy: -137.327 Base-Backbone interact. energy: 0.287 local terms energy: -135.176971 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 27.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -447.340288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.340288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.688794 (E_RNA) where: Base-Base interactions energy: -333.610 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.236 local terms energy: -122.842455 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.333167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693401 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.575 local terms energy: -167.679900 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -589.111770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.111770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556493 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.352415 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -47.922 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -575.782625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879550 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.016 local terms energy: -155.565835 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -572.221514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590329 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.148 local terms energy: -147.876145 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.995 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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -564.546986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.847519 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.002 local terms energy: -151.036379 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -557.164343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.164343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873605 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.052 local terms energy: -145.591161 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -49.408 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -565.381378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.614581 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -164.655 Base-Backbone interact. energy: 0.195 local terms energy: -143.793584 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -553.435522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.435522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.419346 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.216 local terms energy: -147.633108 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.640 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: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -477.910790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.910790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.174038 (E_RNA) where: Base-Base interactions energy: -368.934 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.028 local terms energy: -129.211836 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 20.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -452.701387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.701387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.273732 (E_RNA) where: Base-Base interactions energy: -344.189 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.161 local terms energy: -111.924126 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -610.803090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.803090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.937381 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.001 local terms energy: -171.722008 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -591.619626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979508 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.238 local terms energy: -161.517195 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -590.850396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.850396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955981 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.000 local terms energy: -161.964076 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -53.166 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -571.168897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410186 (E_RNA) where: Base-Base interactions energy: -423.024 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.004 local terms energy: -148.382592 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -570.396438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.857934 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.012 local terms energy: -162.683462 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -560.113537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.113537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.467444 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.002 local terms energy: -148.004115 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -555.167012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684738 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.000 local terms energy: -148.806263 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -557.738902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.738902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133934 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.008 local terms energy: -146.338542 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -46.815 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -456.975248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.975248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.346343 (E_RNA) where: Base-Base interactions energy: -327.316 where: short stacking energy: -120.477 Base-Backbone interact. energy: 0.053 local terms energy: -137.710779 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -472.127329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.127329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587776 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.312 local terms energy: -132.867066 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 24.460 (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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -603.437176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.599861 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.001 local terms energy: -167.136574 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -593.844262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971449 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.042091 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -585.866638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104143 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.001 local terms energy: -152.921014 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -582.071497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592772 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.003 local terms energy: -170.333796 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -569.904273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.015371 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.001 local terms energy: -148.440490 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -563.402101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793446 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.312 local terms energy: -141.393581 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -553.248480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.248480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498290 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -153.003 Base-Backbone interact. energy: 0.035 local terms energy: -148.581801 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -548.348777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.348777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565241 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.001 local terms energy: -137.084320 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -471.590822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.590822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.730183 (E_RNA) where: Base-Base interactions energy: -351.233 where: short stacking energy: -132.111 Base-Backbone interact. energy: 0.467 local terms energy: -123.519009 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -477.105429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.827981 (E_RNA) where: Base-Base interactions energy: -375.966 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.006 local terms energy: -125.856792 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 24.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -600.379713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.379713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.593890 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.001 local terms energy: -168.728750 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -594.222986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.222986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305586 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.000 local terms energy: -170.110114 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.067 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -577.299710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511020 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.000 local terms energy: -157.189175 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -46.800 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: 220 Temperature: 1.050000 Total energy: -580.084971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.665035 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.002 local terms energy: -154.524017 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -566.637781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812807 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.001 local terms energy: -151.773859 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.355 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -547.570504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762820 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.239 local terms energy: -146.660090 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.157 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -567.524690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925190 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.001 local terms energy: -151.714140 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.286 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -542.843736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.843736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263765 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.012 local terms energy: -129.867531 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -46.876 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -478.969414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.969414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.711698 (E_RNA) where: Base-Base interactions energy: -365.589 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.003 local terms energy: -141.119986 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 27.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -462.288453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.288453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.805194 (E_RNA) where: Base-Base interactions energy: -338.917 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.429 local terms energy: -132.785711 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -595.619764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737444 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.003 local terms energy: -165.039842 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -50.462 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -597.756817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.756817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899508 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.002 local terms energy: -175.144606 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -51.717 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -577.493834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651372 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -149.295670 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.910 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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -586.901105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.127227 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.000 local terms energy: -156.819150 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.058 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: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -571.462707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.462707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.781533 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.003 local terms energy: -151.769601 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -52.058 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -567.735652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.735652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858948 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.042 local terms energy: -150.591674 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.408 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -574.819316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.819316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231698 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.001 local terms energy: -148.650498 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -547.165188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.165188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.424319 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.006 local terms energy: -124.923741 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -47.831 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: 221 Temperature: 1.300000 Total energy: -477.922181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.922181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.031499 (E_RNA) where: Base-Base interactions energy: -367.188 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.091 local terms energy: -136.752381 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 26.109 (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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -457.574245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.574245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.324879 (E_RNA) where: Base-Base interactions energy: -340.542 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.163 local terms energy: -121.619262 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -39.787 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -600.839341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.839341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.892200 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.004 local terms energy: -169.792954 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -597.929273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.929273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143379 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.000 local terms energy: -169.108643 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -52.053 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: 222 Temperature: 1.000000 Total energy: -581.579650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812099 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.002 local terms energy: -155.671954 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -574.982659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668039 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.005 local terms energy: -151.293210 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -46.568 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -569.486185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.486185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729716 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.280 local terms energy: -143.292986 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -569.799837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.986097 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.001 local terms energy: -153.927038 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -556.895771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260141 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.042 local terms energy: -145.639475 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -553.322301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672257 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.167 local terms energy: -147.310057 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -481.972099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.972099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.129132 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.318 local terms energy: -129.384208 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 29.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -433.976246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.976246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.359543 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.299 local terms energy: -122.322887 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 9.383 (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: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -598.691800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.691800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816148 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.001 local terms energy: -163.504487 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -595.743062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785171 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.001 local terms energy: -167.260849 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.844 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -581.646484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805848 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.003 local terms energy: -161.459562 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -569.434995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825194 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.005 local terms energy: -159.880052 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.212 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -562.257017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.257017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936262 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.001 local terms energy: -152.735045 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -558.931218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312859 (E_RNA) where: Base-Base interactions energy: -407.870 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.041 local terms energy: -151.401956 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -47.666 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: 223 Temperature: 1.200000 Total energy: -563.334356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629240 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.002 local terms energy: -149.440499 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.482 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -481.985215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.985215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.027694 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.024 local terms energy: -136.419408 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 25.042 (S_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: 223 Temperature: 1.300000 Total energy: -544.406771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.772574 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.002 local terms energy: -139.172118 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -47.593 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -448.272812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.272812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.148807 (E_RNA) where: Base-Base interactions energy: -344.109 where: short stacking energy: -124.893 Base-Backbone interact. energy: -0.299 local terms energy: -112.261540 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -599.648630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758284 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.000 local terms energy: -164.003215 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -48.844 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -595.745102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097628 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.002 local terms energy: -166.714981 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -576.224490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474539 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.001 local terms energy: -150.277946 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -589.549002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828027 (E_RNA) where: Base-Base interactions energy: -435.030 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.123 local terms energy: -154.674689 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -561.991574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.991574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.296338 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.006 local terms energy: -148.766882 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -547.044586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.044586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325847 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.005 local terms energy: -143.422067 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -560.920061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.319605 (E_RNA) where: Base-Base interactions energy: -397.525 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.002 local terms energy: -163.792932 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -481.889326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.158306 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -146.574 Base-Backbone interact. energy: -0.011 local terms energy: -135.028155 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 25.269 (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: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -532.297488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.297488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777896 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.044 local terms energy: -136.271260 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -460.681104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.681104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787353 (E_RNA) where: Base-Base interactions energy: -331.668 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.161 local terms energy: -132.958957 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -596.982439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.982439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229122 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.007 local terms energy: -168.565042 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -51.822 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -590.844019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.844019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050142 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -164.557044 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -587.503904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035712 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.026 local terms energy: -164.367154 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.098 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -581.768846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.768846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920190 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.238 local terms energy: -156.587737 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -574.969039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231945 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.001 local terms energy: -161.003642 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -569.549836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009242 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.157 local terms energy: -154.593727 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -545.064121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.064121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305562 (E_RNA) where: Base-Base interactions energy: -399.139 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.240 local terms energy: -145.926975 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -45.725 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: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -544.413672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.413672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.538968 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -158.568 Base-Backbone interact. energy: 0.325 local terms energy: -128.513185 where: bonds (distance) C4'-P energy: -8.138 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -47.975 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -483.231997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.231997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.700318 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.122 local terms energy: -139.887093 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 27.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -485.964247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.964247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.717308 (E_RNA) where: Base-Base interactions energy: -353.047 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.134 local terms energy: -137.536248 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 4.753 (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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -598.244504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816649 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.001 local terms energy: -165.936839 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -595.043730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.277940 (E_RNA) where: Base-Base interactions energy: -423.791 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.001 local terms energy: -171.486673 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -584.301462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.301462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.553512 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.001 local terms energy: -164.088169 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -585.360328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.360328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.704365 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.993875 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -573.899745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.899745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085501 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.001 local terms energy: -156.085913 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -558.235888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392210 (E_RNA) where: Base-Base interactions energy: -407.032 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.001 local terms energy: -151.358695 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -545.068529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.068529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793070 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.005 local terms energy: -141.751739 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -544.320519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.571308 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.011 local terms energy: -137.387766 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -471.742089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.742089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.919477 (E_RNA) where: Base-Base interactions energy: -348.966 where: short stacking energy: -129.533 Base-Backbone interact. energy: -0.124 local terms energy: -125.828737 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -474.499948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.499948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.990208 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.010 local terms energy: -126.098822 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 29.490 (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: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -601.455030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803683 (E_RNA) where: Base-Base interactions energy: -441.387 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.122 local terms energy: -160.468163 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -584.031201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110637 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.001 local terms energy: -157.533749 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -47.302 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -584.843933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115288 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.001 local terms energy: -156.390480 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.237 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: 227 Temperature: 1.050000 Total energy: -577.807042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.807042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225305 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.002 local terms energy: -157.109702 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -567.880096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.880096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.449988 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.002 local terms energy: -155.422726 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.355 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -553.967210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391220 (E_RNA) where: Base-Base interactions energy: -402.591 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.001 local terms energy: -151.799493 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.140 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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -553.823264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.823264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516866 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.007 local terms energy: -141.797443 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -552.507363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.507363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.269008 (E_RNA) where: Base-Base interactions energy: -397.299 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.027 local terms energy: -155.942432 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -492.335700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.335700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286811 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -136.611 Base-Backbone interact. energy: -0.440 local terms energy: -126.673955 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -466.548563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.548563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.165962 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.810 local terms energy: -132.352960 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 26.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -600.827607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.827607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.950756 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.001 local terms energy: -162.129373 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.879 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -594.834901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136584 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.004 local terms energy: -165.076381 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -581.757268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054845 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.003 local terms energy: -159.324922 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -581.650947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923781 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.002 local terms energy: -167.852710 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -568.702395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185530 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -149.995367 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.018 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: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -559.130449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.130449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.276923 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.005 local terms energy: -148.635220 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -44.525 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -570.901528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.901528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134858 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.003 local terms energy: -146.367910 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -543.778348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375350 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.002 local terms energy: -152.605615 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -498.443844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.443844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.896310 (E_RNA) where: Base-Base interactions energy: -379.596 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.491 local terms energy: -124.408447 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -461.803562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.803562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279062 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.013 local terms energy: -130.737943 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 24.476 (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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -598.698914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913341 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.043 local terms energy: -167.404500 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -588.876729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.876729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249504 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.005 local terms energy: -162.350028 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -590.707189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021397 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.001 local terms energy: -159.845069 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -570.488220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.488220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852451 (E_RNA) where: Base-Base interactions energy: -426.923 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.003 local terms energy: -143.927048 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -573.257017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519225 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.001 local terms energy: -153.474123 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -558.176696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.176696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715899 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.008 local terms energy: -147.454759 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -523.019199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.019199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.238547 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.001 local terms energy: -133.618783 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -544.861098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.861098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296773 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.001 local terms energy: -141.661509 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -511.097144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.097144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.799704 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.362 local terms energy: -128.691729 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -41.250 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -476.126346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.126346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.051130 (E_RNA) where: Base-Base interactions energy: -360.779 where: short stacking energy: -144.500 Base-Backbone interact. energy: -1.112 local terms energy: -142.160406 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 27.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -599.223191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.223191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.456006 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.003 local terms energy: -171.921842 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -587.036360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193602 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.000 local terms energy: -166.187756 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.002 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -586.909186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.277794 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.000 local terms energy: -168.511399 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -571.055151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.055151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.443960 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.140 local terms energy: -159.298443 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -571.187613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.728803 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.006 local terms energy: -154.701024 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -562.979131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152158 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.013 local terms energy: -151.789704 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -554.153769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.153769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661714 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.042 local terms energy: -139.693391 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -541.002333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.002333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589621 (E_RNA) where: Base-Base interactions energy: -402.950 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.001 local terms energy: -138.638686 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -484.988767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.988767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.857905 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.002 local terms energy: -139.043908 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 27.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -515.674996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.674996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.069377 (E_RNA) where: Base-Base interactions energy: -380.810 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.288 local terms energy: -134.974140 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.400824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.787641 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.001 local terms energy: -168.109151 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -51.181 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -589.407084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997177 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.046 local terms energy: -166.126109 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -584.419730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.419730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490723 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.000 local terms energy: -162.660372 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.244 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -577.436052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.992215 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.002 local terms energy: -160.717819 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.502 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -574.701952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938917 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.294 local terms energy: -157.356086 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.280 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -556.499622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838609 (E_RNA) where: Base-Base interactions energy: -409.816 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.025 local terms energy: -146.997082 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -557.711676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.930856 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.000 local terms energy: -146.913203 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -548.089247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.089247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782951 (E_RNA) where: Base-Base interactions energy: -405.228 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.001 local terms energy: -143.554055 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -49.252 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -484.065862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.065862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.194465 (E_RNA) where: Base-Base interactions energy: -350.765 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.001 local terms energy: -161.428268 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 28.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -497.255925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.255925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.571350 (E_RNA) where: Base-Base interactions energy: -375.511 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.328 local terms energy: -121.732742 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -601.593491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661348 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.001 local terms energy: -164.489809 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -48.318 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: 232 Temperature: 0.950000 Total energy: -593.920227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.063799 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.001 local terms energy: -169.556507 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -49.018 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: 232 Temperature: 1.000000 Total energy: -576.763125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212224 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.041 local terms energy: -155.436857 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -51.353 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -587.168331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.261788 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.000 local terms energy: -165.138460 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -49.004 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -570.839571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256712 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -162.960 Base-Backbone interact. energy: 1.071 local terms energy: -155.437757 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -559.706725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171506 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.001 local terms energy: -155.020980 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -547.422294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.687399 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.245 local terms energy: -153.914219 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -546.920155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.920155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357231 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.003 local terms energy: -138.667800 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -494.284419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.284419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.746743 (E_RNA) where: Base-Base interactions energy: -380.649 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.576 local terms energy: -138.522093 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 25.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -488.648414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.648414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.195882 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -128.157 Base-Backbone interact. energy: -0.144 local terms energy: -119.197133 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -600.645929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932949 (E_RNA) where: Base-Base interactions energy: -433.750 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.000 local terms energy: -167.182862 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -599.652538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.652538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835962 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.001 local terms energy: -167.476494 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -587.702340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.836469 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.002 local terms energy: -158.593714 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -576.221281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299549 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.010 local terms energy: -153.739559 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -566.899963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620685 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.002 local terms energy: -159.152993 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -574.553006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988132 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.122 local terms energy: -156.379526 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -46.619 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: 233 Temperature: 1.200000 Total energy: -550.368430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602841 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.002 local terms energy: -137.353868 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.768 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -539.354440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.354440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.074965 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.001 local terms energy: -153.261825 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -470.836986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.836986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.506439 (E_RNA) where: Base-Base interactions energy: -359.370 where: short stacking energy: -147.004 Base-Backbone interact. energy: 0.974 local terms energy: -137.110153 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 24.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -500.384511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.384511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.511364 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.404 local terms energy: -123.794000 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -601.343911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.909215 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.000 local terms energy: -166.085281 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.322 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -587.636056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.192321 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.002 local terms energy: -161.068654 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -576.654503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891295 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.001 local terms energy: -149.804482 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.190 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -583.029317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072736 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.029 local terms energy: -158.493869 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.683 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -574.820957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999997 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.003 local terms energy: -147.847153 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -51.307 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -558.277880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.821673 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.003 local terms energy: -140.555397 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -558.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136688 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.008 local terms energy: -155.665059 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -549.259695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.259695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566407 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.123 local terms energy: -145.260756 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -508.130128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.130128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.003762 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.095 local terms energy: -130.404006 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -45.109 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -468.471263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.471263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.725028 (E_RNA) where: Base-Base interactions energy: -363.499 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.048 local terms energy: -131.178171 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 26.254 (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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -595.041168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205660 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.057 local terms energy: -158.034904 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -583.776065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.842639 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.003 local terms energy: -156.710639 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -580.099690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.240174 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.000 local terms energy: -155.162071 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -580.648218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734177 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.002 local terms energy: -160.323674 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.052 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -562.936241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358369 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.354 local terms energy: -147.809046 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -558.983625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.637929 (E_RNA) where: Base-Base interactions energy: -411.978 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.018 local terms energy: -147.641709 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -47.692 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -554.739068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.061951 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.061 local terms energy: -148.599175 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -535.960761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.960761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.751548 (E_RNA) where: Base-Base interactions energy: -388.133 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.094 local terms energy: -148.523585 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -544.765395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.765395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.156930 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.015 local terms energy: -138.617256 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -469.521272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.914916 (E_RNA) where: Base-Base interactions energy: -360.901 where: short stacking energy: -141.899 Base-Backbone interact. energy: 0.098 local terms energy: -137.111750 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 28.394 (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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -593.097952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409511 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.084 local terms energy: -163.358018 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -588.187011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.187011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732065 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.002 local terms energy: -161.409867 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -585.956830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114331 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.004 local terms energy: -155.161771 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.725 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -582.271692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.417654 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -155.223498 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.395 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -573.196103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.511398 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.042 local terms energy: -146.356859 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -551.994003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.994003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.239040 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.002 local terms energy: -141.001316 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -47.751 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -546.084913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.084913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.549525 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.202 local terms energy: -146.619220 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -542.954937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.954937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.105856 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.034 local terms energy: -138.920581 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -535.683152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.119158 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.009 local terms energy: -135.895367 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -485.272675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.272675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.215896 (E_RNA) where: Base-Base interactions energy: -379.703 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.001 local terms energy: -132.512234 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 26.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -605.570512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.570512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709428 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.238 local terms energy: -165.742886 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -589.129814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.439043 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.646025 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -585.675385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867228 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.018 local terms energy: -168.799178 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -576.191318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.191318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311910 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.000 local terms energy: -148.726424 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.710 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: 237 Temperature: 1.100000 Total energy: -585.864793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036459 (E_RNA) where: Base-Base interactions energy: -429.346 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.001 local terms energy: -156.689586 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.601 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -539.131730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286469 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -148.680 Base-Backbone interact. energy: -0.494 local terms energy: -134.053390 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.603 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -559.319920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.436280 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.001 local terms energy: -144.729397 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -549.138230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.138230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.449560 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -143.856 Base-Backbone interact. energy: -0.003 local terms energy: -152.422552 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -46.393 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -550.157730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725512 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.282 local terms energy: -145.906607 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -469.919252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.919252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.802684 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.010 local terms energy: -138.709354 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 29.883 (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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -599.343658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500002 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.010 local terms energy: -170.984401 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -590.691008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865161 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.280 local terms energy: -161.656154 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -581.960170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063253 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.122 local terms energy: -155.510476 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -583.138025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429389 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.212 local terms energy: -159.709189 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.024 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -546.625274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.625274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.341716 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.405 local terms energy: -151.177610 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -558.580098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062732 (E_RNA) where: Base-Base interactions energy: -405.525 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.001 local terms energy: -153.536046 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -564.371555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.371555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737409 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.001 local terms energy: -165.075994 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -549.063383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.063383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395912 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.014 local terms energy: -142.078130 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -45.238 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -549.722107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038263 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -150.382 Base-Backbone interact. energy: 0.901 local terms energy: -151.560308 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.139 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: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -476.762054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.422036 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.003 local terms energy: -132.442539 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 26.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.134967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.249848 (E_RNA) where: Base-Base interactions energy: -436.267 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.001 local terms energy: -170.981528 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -594.665579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746746 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.005 local terms energy: -164.244029 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -584.058374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189938 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.001 local terms energy: -165.967133 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -582.119166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.119166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429591 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.014 local terms energy: -157.679234 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -553.830008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047023 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.419 local terms energy: -145.875497 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -576.067340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516371 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.001 local terms energy: -160.295638 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.250 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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -553.452364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.452364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221302 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.011 local terms energy: -157.775049 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -539.626862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.179326 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.001 local terms energy: -142.140084 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.393 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -553.294465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.294465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.634568 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.008 local terms energy: -154.045629 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -458.436178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.436178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.959660 (E_RNA) where: Base-Base interactions energy: -353.879 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.336 local terms energy: -132.744294 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 28.523 (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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -598.407830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680972 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -166.562982 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -598.790890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857944 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.002 local terms energy: -171.663303 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -585.719323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947685 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.001 local terms energy: -159.527480 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -582.812629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.812629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031207 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.000 local terms energy: -158.134071 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -577.182320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.182320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.737203 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.001 local terms energy: -159.896414 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -548.572892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.572892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.684153 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.241 local terms energy: -142.099589 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -548.664783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.664783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197610 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.032 local terms energy: -146.988004 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.853 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -541.791872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.791872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204725 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.031 local terms energy: -141.986019 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -545.934254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.934254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.275261 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.125 local terms energy: -139.519840 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -487.606105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.606105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.858031 (E_RNA) where: Base-Base interactions energy: -376.516 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.001 local terms energy: -140.341417 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 29.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -590.760832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855246 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.001 local terms energy: -153.307619 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -592.665739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.665739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.031604 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.002 local terms energy: -164.175249 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -50.521 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -587.652587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.734666 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.017 local terms energy: -157.948763 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -582.556884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.556884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832892 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.001 local terms energy: -156.505611 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -568.533404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916877 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.000 local terms energy: -153.423358 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -575.184081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319980 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.005 local terms energy: -155.546085 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.861 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -549.807464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.807464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074422 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.368 local terms energy: -151.697900 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -545.662497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.662497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.023168 (E_RNA) where: Base-Base interactions energy: -402.423 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.269 local terms energy: -143.330416 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -535.098320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.098320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.419362 (E_RNA) where: Base-Base interactions energy: -398.253 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.299 local terms energy: -136.867576 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -46.477 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -462.600256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.600256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.091469 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.165 local terms energy: -134.343913 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 26.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -601.706807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869365 (E_RNA) where: Base-Base interactions energy: -430.956 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.000 local terms energy: -170.912546 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -578.581140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029231 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.001 local terms energy: -156.282746 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.783 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.370757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.370757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.789106 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.001 local terms energy: -160.143016 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.765 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -573.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.226843 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.005 local terms energy: -156.921396 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -574.305995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576706 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.001 local terms energy: -153.547285 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -47.376 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -573.132591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.798898 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.000 local terms energy: -155.070499 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -550.782683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.782683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.337063 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.021 local terms energy: -149.443788 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -534.831230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.831230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270956 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.025 local terms energy: -141.574654 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -545.746109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886865 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.127 local terms energy: -138.059673 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -48.875 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -484.169082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.169082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.508739 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.002 local terms energy: -143.281598 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 29.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -595.917527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.917527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131230 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.001 local terms energy: -162.668107 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -586.799005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.799005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.050103 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.002 local terms energy: -169.061965 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -574.785830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.785830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.036793 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.239 local terms energy: -153.098400 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -576.121819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352240 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.001 local terms energy: -142.356182 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -571.743897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038669 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.001 local terms energy: -153.021640 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -569.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.760432 (E_RNA) where: Base-Base interactions energy: -423.161 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.002 local terms energy: -146.597387 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.423 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -547.295327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.295327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913566 (E_RNA) where: Base-Base interactions energy: -410.411 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.002 local terms energy: -137.500591 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -558.333242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128387 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.002 local terms energy: -144.020519 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.332 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: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -523.074217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.074217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.546017 (E_RNA) where: Base-Base interactions energy: -387.312 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.517 local terms energy: -135.717522 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -45.956 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -466.242328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.242328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.067828 (E_RNA) where: Base-Base interactions energy: -361.073 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.011 local terms energy: -130.984380 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 25.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -600.346115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587407 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.001 local terms energy: -163.614712 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -52.628 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -589.041960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094060 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.280 local terms energy: -158.141977 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -586.570314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729848 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.001 local terms energy: -159.822682 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -46.310 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: 244 Temperature: 1.050000 Total energy: -576.861121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.861121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192692 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.003 local terms energy: -155.633690 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -46.566 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: 244 Temperature: 1.100000 Total energy: -574.185169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573841 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.002 local terms energy: -159.163267 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.891 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: 244 Temperature: 1.150000 Total energy: -553.639750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.639750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.935635 (E_RNA) where: Base-Base interactions energy: -402.587 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.003 local terms energy: -151.345703 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -555.187794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.187794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.533259 (E_RNA) where: Base-Base interactions energy: -407.023 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.003 local terms energy: -148.506363 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.479 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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -554.688414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.688414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964726 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.005 local terms energy: -143.248455 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -451.805666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.805666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.525808 (E_RNA) where: Base-Base interactions energy: -354.609 where: short stacking energy: -141.204 Base-Backbone interact. energy: 0.080 local terms energy: -125.997153 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 28.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -508.189176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.189176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.406351 (E_RNA) where: Base-Base interactions energy: -379.002 where: short stacking energy: -143.537 Base-Backbone interact. energy: 1.700 local terms energy: -131.568356 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -606.052460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.052460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.444277 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.000 local terms energy: -165.893081 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -591.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959447 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.003 local terms energy: -169.080935 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -50.216 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: 245 Temperature: 1.000000 Total energy: -577.716805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837809 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.002 local terms energy: -151.538847 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.751 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: 245 Temperature: 1.050000 Total energy: -579.723083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.723083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.898526 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.002 local terms energy: -152.699216 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -566.518104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297847 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.001 local terms energy: -142.753559 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -47.673 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: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -563.570695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.903941 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.005 local terms energy: -147.717816 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.500 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: 245 Temperature: 1.200000 Total energy: -562.295805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.852757 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.041 local terms energy: -139.994105 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -545.833119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.813153 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.001 local terms energy: -147.395747 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -476.313253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.313253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.704857 (E_RNA) where: Base-Base interactions energy: -362.128 where: short stacking energy: -144.306 Base-Backbone interact. energy: 0.021 local terms energy: -142.598031 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 28.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -511.657250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.657250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.319520 (E_RNA) where: Base-Base interactions energy: -374.621 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.660 local terms energy: -137.038003 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -605.074370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.074370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.211640 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.000 local terms energy: -171.838306 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -603.458483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.458483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.708669 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.239 local terms energy: -175.252485 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -592.214774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803685 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.002 local terms energy: -165.420711 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -52.666 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -576.972422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.176010 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.001 local terms energy: -151.331699 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.814 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -572.696205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952008 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.052 local terms energy: -152.835925 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -49.833 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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -566.018339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224509 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.001 local terms energy: -161.611796 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -543.598889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.598889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.059275 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.002 local terms energy: -141.836393 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -555.674045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.674045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.103108 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.221 local terms energy: -154.823497 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -512.368490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.649710 (E_RNA) where: Base-Base interactions energy: -388.809 where: short stacking energy: -145.386 Base-Backbone interact. energy: 1.540 local terms energy: -125.381427 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -480.255001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.255001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.219147 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.066 local terms energy: -141.429282 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 23.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -608.398938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.511644 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.000 local terms energy: -177.245947 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -590.313149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493146 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.001 local terms energy: -169.009585 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -589.401356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.401356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425517 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.002 local terms energy: -165.968033 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -573.271089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.271089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347983 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.001 local terms energy: -141.092396 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -560.735391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084071 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.009 local terms energy: -152.857403 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -47.129 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -558.819184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.422470 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.124 local terms energy: -144.733893 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -566.382120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.382120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550650 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.003 local terms energy: -159.117687 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.019 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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -525.196062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.196062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.994687 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.145 local terms energy: -136.976753 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -538.232307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.232307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.745024 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -146.908 Base-Backbone interact. energy: -0.212 local terms energy: -140.038016 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.488 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -467.296162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.296162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.377169 (E_RNA) where: Base-Base interactions energy: -355.842 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.444 local terms energy: -139.091166 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 28.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -599.434516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526699 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.006 local terms energy: -163.069972 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.675 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -598.689007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.962108 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.010 local terms energy: -159.690451 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.634 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: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -583.650038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.650038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740983 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.001 local terms energy: -157.949150 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.078 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -565.870630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.205346 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.001 local terms energy: -149.592547 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -49.883 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: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -575.932574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352223 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.000 local terms energy: -154.372477 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -52.288 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -555.835913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070450 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.020 local terms energy: -148.601414 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -576.692223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.692223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895130 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.001 local terms energy: -159.800060 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -52.191 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: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -519.228749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.228749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.111509 (E_RNA) where: Base-Base interactions energy: -383.585 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.270 local terms energy: -136.256979 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -45.106 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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -532.282275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.282275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.764093 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.001 local terms energy: -145.200760 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -474.262949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.262949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.116880 (E_RNA) where: Base-Base interactions energy: -365.450 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.002 local terms energy: -133.663907 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 24.854 (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: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -600.576693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.923276 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.003 local terms energy: -165.267514 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -591.339356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411463 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.411 local terms energy: -161.404976 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -50.931 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: 249 Temperature: 1.000000 Total energy: -582.273551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694043 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.006 local terms energy: -165.878090 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -575.943613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597147 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.002 local terms energy: -154.032369 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -552.107979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.744808 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.239 local terms energy: -146.941582 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -47.930 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -568.386906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.386906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.624582 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.279 local terms energy: -151.034086 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -566.868030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381980 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.002 local terms energy: -165.067365 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -544.351384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.808588 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.001 local terms energy: -144.740527 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -512.444319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.444319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.064735 (E_RNA) where: Base-Base interactions energy: -381.347 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.064 local terms energy: -131.653878 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -40.757 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -471.369868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.369868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348076 (E_RNA) where: Base-Base interactions energy: -364.850 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.003 local terms energy: -131.494899 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 24.978 (S_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: 250 Temperature: 0.900000 Total energy: -593.017531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249201 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.000 local terms energy: -161.827973 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -51.956 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -577.854519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071138 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.025 local terms energy: -159.251514 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -576.373286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.373286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.543971 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.002 local terms energy: -153.738522 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.946 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: 250 Temperature: 1.050000 Total energy: -578.739516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139225 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.002 local terms energy: -161.776204 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.855 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -567.698315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956534 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.000 local terms energy: -155.808676 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.237 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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -561.506584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155941 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.003 local terms energy: -153.700917 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -550.853586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.229094 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.007 local terms energy: -142.354568 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -542.353661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.759913 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -152.362 Base-Backbone interact. energy: 0.003 local terms energy: -138.385794 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -505.914901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.914901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.805216 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -144.934 Base-Backbone interact. energy: 0.435 local terms energy: -116.579755 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -9.182 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -44.525 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -462.698199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.584031 (E_RNA) where: Base-Base interactions energy: -365.538 where: short stacking energy: -134.828 Base-Backbone interact. energy: -0.124 local terms energy: -125.921287 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 28.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -595.609742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751359 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.005 local terms energy: -167.479567 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -583.031479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210154 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.016 local terms energy: -157.529044 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.037 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -573.003756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.003756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439590 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.001 local terms energy: -157.646937 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.969 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: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -575.460356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510807 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.004 local terms energy: -153.023534 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.989 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: 251 Temperature: 1.100000 Total energy: -559.648021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.167975 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.001 local terms energy: -152.098947 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.120 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -553.295186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.295186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.650976 (E_RNA) where: Base-Base interactions energy: -403.804 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.001 local terms energy: -149.845693 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -552.516707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.516707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948495 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.002 local terms energy: -147.453617 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -553.682766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.682766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.857638 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.001 local terms energy: -149.813527 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.568 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: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -520.623625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.623625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.079016 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -137.385 Base-Backbone interact. energy: -0.005 local terms energy: -139.059617 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -481.295050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.295050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.981185 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -143.410 Base-Backbone interact. energy: -0.797 local terms energy: -135.670588 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 27.686 (S_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: 252 Temperature: 0.900000 Total energy: -603.784565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909533 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.000 local terms energy: -168.783767 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -585.198027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353035 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -147.603855 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.411 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -595.442321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948227 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.333 local terms energy: -168.954226 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -575.539668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667539 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.000 local terms energy: -148.462102 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -49.209 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: 252 Temperature: 1.100000 Total energy: -562.645843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897383 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.002 local terms energy: -150.238979 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -563.724960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.724960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.991405 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.091 local terms energy: -162.481723 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -549.488630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.488630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871355 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.038 local terms energy: -141.569852 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -48.495 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: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -552.402135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523424 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.000 local terms energy: -131.940744 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -510.961389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.961389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566555 (E_RNA) where: Base-Base interactions energy: -380.155 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.004 local terms energy: -131.407981 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -466.946472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.946472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.731617 (E_RNA) where: Base-Base interactions energy: -354.315 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.005 local terms energy: -139.412222 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 26.785 (S_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: 253 Temperature: 0.900000 Total energy: -599.716706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.716706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.783537 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.004 local terms energy: -166.891108 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -584.472379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.472379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.591656 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.000 local terms energy: -158.310022 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -51.319 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -598.532765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.532765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657269 (E_RNA) where: Base-Base interactions energy: -438.547 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.004 local terms energy: -160.106351 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -49.783 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -577.532861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742249 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.001 local terms energy: -151.784789 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -559.927343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347678 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.002 local terms energy: -134.146766 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -536.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.901866 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.005 local terms energy: -139.037556 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -541.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.086732 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.002 local terms energy: -140.615239 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -556.911291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117111 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.587 local terms energy: -143.887358 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -513.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898428 (E_RNA) where: Base-Base interactions energy: -375.524 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.055 local terms energy: -138.318953 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -43.741 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -484.340133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.340133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.736471 (E_RNA) where: Base-Base interactions energy: -366.379 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.002 local terms energy: -149.355705 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 31.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -602.366779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438025 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.001 local terms energy: -168.042650 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -583.427417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.427417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707062 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.002 local terms energy: -156.333293 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -576.092097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451240 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.020 local terms energy: -158.031869 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -50.856 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: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -583.899048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.899048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.371384 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.010 local terms energy: -154.150381 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -559.703087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.832399 (E_RNA) where: Base-Base interactions energy: -407.589 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.001 local terms energy: -152.242749 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -539.957781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.957781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.197352 (E_RNA) where: Base-Base interactions energy: -394.200 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.236 local terms energy: -145.760876 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -562.990913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.990913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054421 (E_RNA) where: Base-Base interactions energy: -409.152 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.156 local terms energy: -153.745997 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -537.606402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.606402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.967675 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.045 local terms energy: -142.602457 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -474.871895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.871895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.733956 (E_RNA) where: Base-Base interactions energy: -357.159 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.300 local terms energy: -143.274324 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 25.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -511.416870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.416870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.334797 (E_RNA) where: Base-Base interactions energy: -385.234 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.006 local terms energy: -127.094574 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -598.136508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281472 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.001 local terms energy: -168.617438 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -584.871008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.871008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075246 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.001 local terms energy: -161.343403 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.446 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -583.419400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936083 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.007 local terms energy: -156.097070 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.994 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -584.706147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929122 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.001 local terms energy: -161.135850 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -561.049877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.049877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.547612 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.281 local terms energy: -150.346407 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -570.859331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162943 (E_RNA) where: Base-Base interactions energy: -421.189 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.001 local terms energy: -149.972732 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.850 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: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -534.752222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.752222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.008717 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.044 local terms energy: -136.571206 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -540.884885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.884885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.557673 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -154.947 Base-Backbone interact. energy: 0.009 local terms energy: -141.215435 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -477.920704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.920704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.298954 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -151.446 Base-Backbone interact. energy: 2.004 local terms energy: -135.201783 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 27.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -519.374508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.374508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.375350 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.533 local terms energy: -132.784424 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -598.759442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.888907 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.001 local terms energy: -163.796477 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.601 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: 256 Temperature: 0.950000 Total energy: -596.640500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.640500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.024731 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.001 local terms energy: -160.659864 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -583.815098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.075827 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.004 local terms energy: -162.845755 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -572.960238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.082531 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.006 local terms energy: -155.760760 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -569.766081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.011202 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.001 local terms energy: -153.052416 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -550.087203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.087203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972903 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.001 local terms energy: -144.951595 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -527.120672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.120672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.345724 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.022 local terms energy: -126.915864 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -545.459228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.459228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793701 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -157.585 Base-Backbone interact. energy: 0.393 local terms energy: -134.947409 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -479.089294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.089294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.732287 (E_RNA) where: Base-Base interactions energy: -376.232 where: short stacking energy: -152.759 Base-Backbone interact. energy: 0.371 local terms energy: -131.871473 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 28.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -527.419512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.419512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.656019 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.026 local terms energy: -134.722281 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -48.798 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: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -595.584938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644312 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.006 local terms energy: -167.626160 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -50.361 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -591.427872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.427872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664406 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -163.010 Base-Backbone interact. energy: 0.400 local terms energy: -164.101290 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -51.983 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -591.950162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.220547 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.003 local terms energy: -158.015695 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.112 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -588.616308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286197 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.157 local terms energy: -163.518054 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.395 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -580.107970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.107970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.750676 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.123 local terms energy: -169.078343 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -561.540503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.991390 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.005 local terms energy: -149.306544 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -520.656450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.656450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.117296 (E_RNA) where: Base-Base interactions energy: -390.475 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.173 local terms energy: -130.469068 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -551.812037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.781869 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.002 local terms energy: -150.261981 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -483.899351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.520469 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -145.817 Base-Backbone interact. energy: 0.966 local terms energy: -136.539209 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 27.621 (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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -518.283553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.283553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.829417 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.005 local terms energy: -133.176903 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -595.261706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.366130 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.001 local terms energy: -159.783262 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.091 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -590.536771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.536771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653085 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.004 local terms energy: -160.692167 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.191 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: 258 Temperature: 1.000000 Total energy: -591.050760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.050760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182236 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.002 local terms energy: -164.136360 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -583.822386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288987 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.001 local terms energy: -167.420193 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.939 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -565.010236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.010236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411208 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.001 local terms energy: -150.088587 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -565.185906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.436196 (E_RNA) where: Base-Base interactions energy: -419.360 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.054 local terms energy: -146.022294 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -563.514885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.514885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660683 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.042 local terms energy: -154.391979 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -530.848677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.848677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.416198 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.002 local terms energy: -145.796534 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -527.322412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.867504 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.003 local terms energy: -136.980721 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -466.479890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.479890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.525767 (E_RNA) where: Base-Base interactions energy: -368.257 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.009 local terms energy: -126.259277 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 28.046 (S_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: 259 Temperature: 0.900000 Total energy: -594.966266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023265 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.224632 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -584.984081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.113642 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.003 local terms energy: -149.015187 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -588.070871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325148 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.001 local terms energy: -162.461646 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -574.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.779007 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.004 local terms energy: -145.917171 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -577.643430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.643430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.046029 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.651 local terms energy: -159.148327 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.541 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: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -565.932228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.403728 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.003 local terms energy: -158.657430 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.694 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -558.409291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658184 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.001 local terms energy: -144.523488 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -534.571396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.571396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.450761 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.067 local terms energy: -134.226151 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -519.025910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.025910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.535256 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.006 local terms energy: -131.528301 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -465.665546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.665546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.549376 (E_RNA) where: Base-Base interactions energy: -361.215 where: short stacking energy: -141.327 Base-Backbone interact. energy: -0.077 local terms energy: -129.257370 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 24.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -601.504772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.504772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700690 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.123 local terms energy: -163.701207 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -50.937 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: 260 Temperature: 0.950000 Total energy: -594.532462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.532462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.939611 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.041 local terms energy: -157.597621 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -52.144 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -585.209636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.209636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339369 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.000 local terms energy: -157.344211 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.399 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -576.921816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588458 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.008 local terms energy: -161.364303 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -583.400292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.400292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.556332 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -161.138 Base-Backbone interact. energy: 0.891 local terms energy: -162.290917 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.634 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: 260 Temperature: 1.150000 Total energy: -568.454910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.757167 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.042 local terms energy: -158.496025 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.139 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: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -550.093034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.363868 (E_RNA) where: Base-Base interactions energy: -400.298 where: short stacking energy: -146.969 Base-Backbone interact. energy: 0.067 local terms energy: -150.132082 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -47.684 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: 260 Temperature: 1.250000 Total energy: -548.589908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.589908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.221479 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.001 local terms energy: -150.029236 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -525.638859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.638859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.815443 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.042 local terms energy: -131.667976 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -469.902448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.902448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.683595 (E_RNA) where: Base-Base interactions energy: -373.196 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.012 local terms energy: -126.475568 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 29.781 (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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -596.049356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298150 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.001 local terms energy: -162.562534 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.035 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -594.919306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.919306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136709 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.156 local terms energy: -162.300742 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -582.704638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832730 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.000 local terms energy: -163.926980 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.175 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -577.069931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318306 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.002 local terms energy: -159.332988 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -561.907160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001593 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.042 local terms energy: -153.962362 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -554.449295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.449295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770768 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.169 local terms energy: -155.932050 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -552.175996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.475368 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.001 local terms energy: -136.246346 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -542.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.148962 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.002 local terms energy: -128.697235 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -532.451884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.794280 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.030 local terms energy: -143.021085 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -447.791037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.791037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.215259 (E_RNA) where: Base-Base interactions energy: -343.140 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.259 local terms energy: -131.816673 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 27.424 (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: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -606.695231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.695231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.754117 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.004 local terms energy: -176.090265 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -52.358 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.512630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758606 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.002 local terms energy: -163.891772 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -585.651951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906399 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.001 local terms energy: -154.605617 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -594.549196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.878506 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.003 local terms energy: -170.578008 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -579.990021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.550239 (E_RNA) where: Base-Base interactions energy: -420.640 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.289 local terms energy: -159.621519 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -551.414838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.414838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899875 (E_RNA) where: Base-Base interactions energy: -408.830 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.001 local terms energy: -143.068196 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -48.232 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -558.357906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.441253 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.001 local terms energy: -144.118299 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.021 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: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -562.805119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.805119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.087464 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.000 local terms energy: -152.001192 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -522.744044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.744044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.516138 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.397 local terms energy: -134.599459 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.772 (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: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -469.555239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219530 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.151 local terms energy: -132.986425 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 26.664 (S_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: 263 Temperature: 0.900000 Total energy: -602.645027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.910537 (E_RNA) where: Base-Base interactions energy: -437.471 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.001 local terms energy: -165.438965 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -592.227898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.227898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342225 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.000 local terms energy: -164.180312 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -585.808809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946691 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.032 local terms energy: -163.100572 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.063 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -577.604947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.604947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901051 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.000 local terms energy: -160.151988 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -571.174572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.529174 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.001 local terms energy: -161.119375 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -557.323245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.323245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716271 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.007 local terms energy: -147.503652 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -48.199 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -560.658257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011950 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.004 local terms energy: -156.284230 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -48.075 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -545.052697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.802258 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.003 local terms energy: -146.680128 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.913 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -520.320610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.320610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.569307 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.065 local terms energy: -139.222757 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -465.368914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.368914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.979530 (E_RNA) where: Base-Base interactions energy: -363.941 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.012 local terms energy: -130.026637 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 28.611 (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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -600.710042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751442 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.000 local terms energy: -162.523862 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.908 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -587.735410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892607 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.002 local terms energy: -164.439620 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -50.331 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -590.555977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763209 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.170 local terms energy: -161.705820 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -575.075660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234252 (E_RNA) where: Base-Base interactions energy: -413.649 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.001 local terms energy: -161.584094 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -45.882 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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -565.677809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.103768 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.001 local terms energy: -153.801736 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.376 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -550.688425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.688425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302160 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.001 local terms energy: -140.221320 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -562.281051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807369 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.691648 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -546.262603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.161406 (E_RNA) where: Base-Base interactions energy: -402.985 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.041 local terms energy: -144.134869 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -527.756958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.756958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.296180 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.011 local terms energy: -142.365708 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -468.167861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.167861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.684270 (E_RNA) where: Base-Base interactions energy: -365.506 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.019 local terms energy: -132.158922 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 29.516 (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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -599.740243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982184 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.000 local terms energy: -169.143677 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -591.317899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608309 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.003 local terms energy: -162.187920 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -50.060 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.866585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.211282 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.001 local terms energy: -162.171989 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -581.808751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.808751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.869053 (E_RNA) where: Base-Base interactions energy: -424.755 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.013 local terms energy: -157.101092 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -575.182379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.182379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401555 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.000 local terms energy: -160.757535 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.084 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: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -555.558106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.558106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910437 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.001 local terms energy: -154.312189 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -561.998642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.998642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055929 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.001 local terms energy: -147.435401 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -534.839461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.535473 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.170 local terms energy: -144.301898 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -529.312968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.312968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.954218 (E_RNA) where: Base-Base interactions energy: -397.063 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.004 local terms energy: -133.303386 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -9.115 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -470.996038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.996038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.850255 (E_RNA) where: Base-Base interactions energy: -362.358 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.024 local terms energy: -130.468960 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 21.854 (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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -595.595754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986177 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.000 local terms energy: -161.878686 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.386615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.386615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530746 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.003 local terms energy: -158.058825 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.999 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -584.163034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.163034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.638624 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.002 local terms energy: -165.048656 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -566.638290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961960 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.001 local terms energy: -148.060698 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -579.094720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220088 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.000 local terms energy: -161.997768 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -51.916 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -558.118319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920262 (E_RNA) where: Base-Base interactions energy: -399.886 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.007 local terms energy: -159.027671 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -542.014933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.411923 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.122 local terms energy: -144.969267 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -544.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581828 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.157 local terms energy: -128.138589 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -540.434639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.434639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.679548 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.157 local terms energy: -133.846137 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -474.560909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.047115 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -137.697 Base-Backbone interact. energy: -0.276 local terms energy: -132.797567 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 20.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -589.197273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283358 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.000 local terms energy: -169.858337 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -592.288740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.288740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535071 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.001 local terms energy: -167.759398 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -588.672765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894335 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.004 local terms energy: -161.685807 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -561.832455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.832455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.920099 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.281 local terms energy: -150.268671 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -564.835717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.974301 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.004 local terms energy: -149.132410 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -563.604347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.604347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849547 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.004 local terms energy: -155.307699 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -555.885347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.885347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.061433 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.002 local terms energy: -142.997800 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -543.490814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071303 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.001 local terms energy: -137.700299 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -531.403942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.403942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.166510 (E_RNA) where: Base-Base interactions energy: -385.704 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.011 local terms energy: -146.451924 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -462.026847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.026847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.769814 (E_RNA) where: Base-Base interactions energy: -365.739 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.043 local terms energy: -118.987321 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 22.743 (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: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -591.571530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.571530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.929884 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.042 local terms energy: -158.071083 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -589.976186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149923 (E_RNA) where: Base-Base interactions energy: -431.193 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.020 local terms energy: -158.937268 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -577.951681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.951681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842371 (E_RNA) where: Base-Base interactions energy: -427.091 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.000 local terms energy: -151.751107 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -51.154 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -566.959552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.959552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.432099 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.005 local terms energy: -152.729988 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -45.989 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -571.389356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.389356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644004 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.001 local terms energy: -152.016827 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.959 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -561.361310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.619471 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.004 local terms energy: -145.917311 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -551.622975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.117926 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.009 local terms energy: -155.912421 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -562.549949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787637 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.575 local terms energy: -160.584078 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -544.081595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.081595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.511098 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.042 local terms energy: -141.470620 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.486 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: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -478.454514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.454514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.926463 (E_RNA) where: Base-Base interactions energy: -363.948 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.001 local terms energy: -132.976906 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 18.472 (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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -596.448659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.448659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663508 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.003 local terms energy: -166.911658 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -595.457228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686954 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.001 local terms energy: -162.010783 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -580.220961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693537 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.004 local terms energy: -162.666711 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.353 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -581.578760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773714 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.240 local terms energy: -149.655898 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -576.838552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295507 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -155.730961 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.242 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: 269 Temperature: 1.150000 Total energy: -557.954356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456296 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.008 local terms energy: -152.054575 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -549.840012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980357 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.123 local terms energy: -137.691621 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -47.213 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -538.795239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128600 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.002 local terms energy: -127.749615 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -533.064014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.064014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.497267 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.010 local terms energy: -132.979377 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -476.056995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.056995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.807108 (E_RNA) where: Base-Base interactions energy: -358.224 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.033 local terms energy: -134.549908 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 16.750 (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: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -595.261707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457341 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.002 local terms energy: -167.436124 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -592.103740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.103740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285223 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.000 local terms energy: -161.151568 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -578.429304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.429304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.852995 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.575 local terms energy: -154.796551 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -574.202636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.202636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446812 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.211 local terms energy: -155.754784 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -572.997946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.997946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274063 (E_RNA) where: Base-Base interactions energy: -416.948 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.005 local terms energy: -156.321544 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.923 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -565.483603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.635509 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.006 local terms energy: -157.785151 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -535.092387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.092387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.126212 (E_RNA) where: Base-Base interactions energy: -394.323 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.040 local terms energy: -140.762721 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -536.210426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.210426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516171 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -151.090 Base-Backbone interact. energy: 1.151 local terms energy: -131.553905 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -50.908 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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -552.026053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.026053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.239399 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.004 local terms energy: -151.919245 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -498.452171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.452171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.025308 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.026 local terms energy: -142.296262 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 17.573 (S_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: 271 Temperature: 0.900000 Total energy: -597.429199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.686292 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.007 local terms energy: -164.592943 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -52.258 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: 271 Temperature: 0.950000 Total energy: -586.877650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.877650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070066 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -160.406578 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -48.767 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: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -583.170083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.450833 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.001 local terms energy: -155.263495 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.884 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.816599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.816599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095880 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.000 local terms energy: -167.125241 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -575.729651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825009 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.002 local terms energy: -158.420753 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -569.073334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246999 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.132 local terms energy: -144.302877 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -529.906470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.906470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.355238 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -141.030 Base-Backbone interact. energy: -0.004 local terms energy: -133.285095 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -44.699 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: 271 Temperature: 1.250000 Total energy: -543.087973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.087973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196673 (E_RNA) where: Base-Base interactions energy: -393.978 where: short stacking energy: -146.694 Base-Backbone interact. energy: 0.204 local terms energy: -149.422601 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -48.367 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -544.155536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.155536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.567715 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -146.462 Base-Backbone interact. energy: 0.443 local terms energy: -144.029283 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -484.657203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.657203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445335 (E_RNA) where: Base-Base interactions energy: -366.756 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.002 local terms energy: -137.687351 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.822038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.985912 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.002902 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.684 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -597.085908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.466566 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.007 local terms energy: -166.264966 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -584.845935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344291 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.004 local terms energy: -167.120416 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.727 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: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -569.392499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798000 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.045 local terms energy: -146.718482 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -566.022299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392254 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.001 local terms energy: -154.054576 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -48.058 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -557.491516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.704206 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.043 local terms energy: -142.269911 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -562.416074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.416074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662556 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -161.472 Base-Backbone interact. energy: 0.242 local terms energy: -145.523034 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -47.088 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -519.177515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.177515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.056535 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.001 local terms energy: -142.312643 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -489.188586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.188586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.413012 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -144.892 Base-Backbone interact. energy: 0.375 local terms energy: -148.642383 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 23.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -512.699980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114630 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -135.762 Base-Backbone interact. energy: -0.326 local terms energy: -129.657596 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.415 (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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -602.367941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.367941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.594152 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.000 local terms energy: -171.042613 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.992 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -592.709762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781316 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.009 local terms energy: -160.608287 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.352 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -580.129547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511675 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.027 local terms energy: -156.864159 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.013590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.403370 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.001 local terms energy: -163.928422 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -52.983 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -554.288978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.288978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.412245 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.005 local terms energy: -140.629492 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -574.889583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329651 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.331 local terms energy: -159.358370 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -544.867345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.867345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.269113 (E_RNA) where: Base-Base interactions energy: -401.074 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.002 local terms energy: -144.462736 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -529.163743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.163743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.665272 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.091 local terms energy: -128.928717 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -480.477419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.477419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.277635 (E_RNA) where: Base-Base interactions energy: -365.580 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.242 local terms energy: -138.455613 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 23.800 (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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -536.501917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.501917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.837986 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.007 local terms energy: -134.734182 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -596.105234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339447 (E_RNA) where: Base-Base interactions energy: -437.431 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.289 local terms energy: -158.618758 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -593.963900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185452 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.001 local terms energy: -161.337558 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -584.306935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.306935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.511173 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.000 local terms energy: -160.108283 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -583.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440157 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.007 local terms energy: -156.890381 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.319 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -580.682349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946356 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.000 local terms energy: -158.526915 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.495 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -552.903413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.903413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.168394 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.004 local terms energy: -140.519493 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.192 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -555.446886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.446886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871836 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.042 local terms energy: -151.260478 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.443 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: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -525.280488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.280488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.714474 (E_RNA) where: Base-Base interactions energy: -391.271 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.006 local terms energy: -134.437536 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -540.046320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.046320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.165822 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -155.729 Base-Backbone interact. energy: 0.619 local terms energy: -130.439615 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -48.918 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -468.493746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.493746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.978430 (E_RNA) where: Base-Base interactions energy: -356.926 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.030 local terms energy: -136.022547 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 24.485 (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: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -587.748255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093442 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.243 local terms energy: -159.485692 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.241 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: 275 Temperature: 0.950000 Total energy: -598.586132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.714066 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.001 local terms energy: -157.730450 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.148 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -590.444505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.610322 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.000 local terms energy: -164.080710 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -584.223336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.317498 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.003 local terms energy: -162.833936 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -567.507467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.507467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.787334 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.002 local terms energy: -153.259904 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.250 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -552.620863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.378769 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.001 local terms energy: -146.847601 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -546.107403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.107403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.642781 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.001 local terms energy: -139.361845 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -542.931916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.931916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.210767 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.057 local terms energy: -147.072927 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -538.659893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.659893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.461428 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.627 local terms energy: -140.272079 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -48.763 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -455.404233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.404233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.251876 (E_RNA) where: Base-Base interactions energy: -351.584 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.294 local terms energy: -131.373095 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 27.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -595.874419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.874419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.007403 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.004 local terms energy: -156.104802 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -586.977753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.977753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161671 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.000 local terms energy: -161.325184 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.954 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -583.645542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.645542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.124975 (E_RNA) where: Base-Base interactions energy: -426.191 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.000 local terms energy: -159.032376 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -576.168737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.168737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.281681 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.122 local terms energy: -154.092847 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.090 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: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -570.509759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.849442 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.001 local terms energy: -152.360206 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -557.484705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.484705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989076 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.006 local terms energy: -156.950427 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -555.039324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.039324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.812552 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.002 local terms energy: -146.999803 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -48.505 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: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -538.657579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.657579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.945779 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.005 local terms energy: -136.417737 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -555.033524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.154382 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.008 local terms energy: -144.860463 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.054 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -442.690244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.690244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.091278 (E_RNA) where: Base-Base interactions energy: -351.679 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.500 local terms energy: -117.912488 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 27.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -596.297766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.366874 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.013 local terms energy: -164.574970 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -50.152 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -585.498920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.498920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830196 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.001 local terms energy: -159.151382 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.904 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -579.804809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.804809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.050560 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.001 local terms energy: -154.375458 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -580.537766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.537766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.635960 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -151.332247 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -576.330806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550342 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.001 local terms energy: -157.487508 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -562.944948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.944948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226043 (E_RNA) where: Base-Base interactions energy: -415.040 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.290 local terms energy: -147.896124 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -548.151428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.151428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349643 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.068 local terms energy: -149.252147 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.068 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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -543.975337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.975337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688625 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.001 local terms energy: -138.380887 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -48.366 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -543.102948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.102948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.497520 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.001 local terms energy: -145.988442 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -468.355469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.355469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.669500 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.202 local terms energy: -126.353550 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 24.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.777417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.777417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926558 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.000 local terms energy: -172.131616 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -586.608067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923447 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.109 local terms energy: -157.982848 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -588.713911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997124 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.004 local terms energy: -165.665466 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -570.862151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.862151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.307064 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.001 local terms energy: -143.720592 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -578.027669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.027669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177502 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.006 local terms energy: -154.596740 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -567.130114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.130114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815149 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.009 local terms energy: -153.487777 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -546.780634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.780634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.055171 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.002 local terms energy: -149.484345 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.004 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: 278 Temperature: 1.250000 Total energy: -559.693354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.693354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048159 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.053 local terms energy: -150.417089 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -549.964917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.964917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561977 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.002 local terms energy: -141.552530 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -466.485454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.485454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.197120 (E_RNA) where: Base-Base interactions energy: -362.185 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.002 local terms energy: -128.010259 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 23.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -596.156497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286350 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.002 local terms energy: -160.197460 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -595.945336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316900 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.004 local terms energy: -163.613639 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -589.028572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.028572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151916 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.006 local terms energy: -163.141042 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -574.477971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.477971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599840 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.043 local terms energy: -147.809520 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.214 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -565.807849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.807849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.288646 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.005 local terms energy: -151.955997 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -566.159536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.159536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538770 (E_RNA) where: Base-Base interactions energy: -415.928 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.004 local terms energy: -150.606984 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -546.444885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.444885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.738058 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.102 local terms energy: -144.998845 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -538.471403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.471403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.148224 (E_RNA) where: Base-Base interactions energy: -394.013 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.002 local terms energy: -145.133789 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -46.117 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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -534.764400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.764400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.978113 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.332 local terms energy: -143.264840 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -464.494526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.494526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.249676 (E_RNA) where: Base-Base interactions energy: -358.380 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.009 local terms energy: -135.860755 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 29.755 (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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -589.598284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695183 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.001 local terms energy: -152.171878 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -591.400493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479958 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.126 local terms energy: -156.540666 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -49.777 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -579.003849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793670 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.001 local terms energy: -152.933118 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -577.209462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.209462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.457680 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.047 local terms energy: -156.233601 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -48.182 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -562.192222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.650944 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.001 local terms energy: -149.803281 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -571.204262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.204262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518304 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -161.679 Base-Backbone interact. energy: 0.535 local terms energy: -154.139384 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -549.388652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.388652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.835888 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.008 local terms energy: -153.097929 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -542.712953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.712953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.087540 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.002 local terms energy: -138.263502 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -546.144024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.144024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.337807 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.001 local terms energy: -142.850540 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -463.936231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.936231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.787745 (E_RNA) where: Base-Base interactions energy: -364.283 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.760 local terms energy: -126.744643 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 27.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -596.012207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.147707 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.000 local terms energy: -168.694944 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -591.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165589 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.001 local terms energy: -163.621374 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.254 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -585.141303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792489 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.291 local terms energy: -165.128806 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -583.129895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344225 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.042 local terms energy: -159.851161 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -577.656644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.852494 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.000 local terms energy: -156.926059 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.054 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: 281 Temperature: 1.150000 Total energy: -551.439852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.439852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.560232 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.050 local terms energy: -143.667256 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -557.381792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.381792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820251 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.002 local terms energy: -149.754482 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -525.552933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.552933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.814846 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.015 local terms energy: -128.015822 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -44.358 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -541.677338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.677338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.174389 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.004 local terms energy: -130.109323 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -445.789018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.789018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.872065 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -142.530 Base-Backbone interact. energy: 1.163 local terms energy: -120.238880 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 30.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -598.659430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852477 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.427 local terms energy: -165.335178 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -598.015977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205727 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.000 local terms energy: -165.890925 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -579.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878863 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.000 local terms energy: -156.461319 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.759 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: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -584.468182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673599 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.001 local terms energy: -157.319005 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -561.027675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.027675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194979 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.001 local terms energy: -140.744209 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -567.537836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899816 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.003 local terms energy: -153.815664 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -553.009429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.009429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051005 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.001 local terms energy: -141.312379 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -523.408943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.408943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.114451 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.005 local terms energy: -138.715672 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -560.580405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872017 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.000 local terms energy: -153.490090 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.640 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -478.833112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.833112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.360755 (E_RNA) where: Base-Base interactions energy: -366.594 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.171 local terms energy: -137.596031 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 25.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -593.018467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216693 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.001 local terms energy: -157.076502 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -49.986 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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -591.084816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.084816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165748 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.003 local terms energy: -161.354434 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -582.946355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.114309 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.002 local terms energy: -158.726443 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -52.062 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -581.932115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.080608 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.001 local terms energy: -157.897057 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -580.952346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299258 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -163.236 Base-Backbone interact. energy: 0.477 local terms energy: -156.304174 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -566.609288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.609288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.870726 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.001 local terms energy: -138.199065 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -557.868880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.868880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211581 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.290 local terms energy: -157.080025 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -560.838175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910030 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.289 local terms energy: -151.668018 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -549.309438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.309438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.816358 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.339 local terms energy: -150.497662 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -467.784548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.784548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.236923 (E_RNA) where: Base-Base interactions energy: -356.508 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.003 local terms energy: -136.726020 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 25.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -603.297059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491801 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.001 local terms energy: -164.493035 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.933 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -597.742734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875940 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -162.129720 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -593.932117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.932117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.309133 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.003 local terms energy: -164.496995 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -50.346 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -581.396278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524402 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.005 local terms energy: -158.442273 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -568.257807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487070 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.002 local terms energy: -157.515340 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -571.431656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.431656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842163 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.042 local terms energy: -159.287221 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -553.728423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.728423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.165563 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.446 local terms energy: -152.236488 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -546.730238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.730238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.313722 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.239 local terms energy: -143.987959 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -45.669 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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -525.782759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.782759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.526352 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.003 local terms energy: -136.109904 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -474.824704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.824704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.112677 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.022 local terms energy: -139.118376 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 27.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -596.527359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.527359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606515 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.044 local terms energy: -161.291434 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -590.737582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.737582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060511 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.000 local terms energy: -164.817016 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -584.885369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956761 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.001 local terms energy: -156.356041 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.644 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -576.247632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.247632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459003 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.002 local terms energy: -154.043509 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -51.198 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -573.241472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479416 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.402 local terms energy: -145.660288 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -564.553008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.672622 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.002 local terms energy: -158.923867 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -554.501921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.840072 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.001 local terms energy: -141.103252 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -528.027049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.027049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537192 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.044 local terms energy: -128.259440 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -539.899414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.899414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.404053 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.001 local terms energy: -137.358606 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -44.859 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -460.443887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.443887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.989831 (E_RNA) where: Base-Base interactions energy: -357.370 where: short stacking energy: -133.984 Base-Backbone interact. energy: -0.005 local terms energy: -129.614949 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 26.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -596.010781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.010781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227727 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.000 local terms energy: -160.813045 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.613 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: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -594.434994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824387 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.000 local terms energy: -167.654697 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.833745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941339 (E_RNA) where: Base-Base interactions energy: -432.462 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.000 local terms energy: -162.479165 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -52.343 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -574.039681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185405 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.001 local terms energy: -154.427292 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -48.257 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: 286 Temperature: 1.100000 Total energy: -572.058122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.058122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335302 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.000 local terms energy: -157.079354 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -553.957423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.388923 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.010 local terms energy: -146.685530 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -536.617690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.617690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.013295 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.002 local terms energy: -142.537080 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -532.050517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.050517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.457884 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.021 local terms energy: -122.623082 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -534.558435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.558435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.742001 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.003 local terms energy: -141.480654 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -45.140 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -442.645054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.645054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.140877 (E_RNA) where: Base-Base interactions energy: -345.044 where: short stacking energy: -137.315 Base-Backbone interact. energy: 0.426 local terms energy: -125.522828 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 27.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -608.297744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.297744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.699495 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.001 local terms energy: -172.762653 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -585.578401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.578401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685947 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.222 local terms energy: -167.243266 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.221 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.690704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994155 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.000 local terms energy: -167.946911 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -51.740 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: 287 Temperature: 1.050000 Total energy: -573.364977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.364977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.906545 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.217 local terms energy: -158.015793 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.704 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: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -579.479848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745986 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.197 local terms energy: -161.627731 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.623 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -552.816515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.816515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272097 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.029 local terms energy: -138.339066 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -542.722329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976745 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.009 local terms energy: -139.665757 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -46.930 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: 287 Temperature: 1.250000 Total energy: -539.962126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.193833 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.015 local terms energy: -142.926904 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.150 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -537.017896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.017896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.440120 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.001 local terms energy: -134.779524 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -460.472998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.472998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.301477 (E_RNA) where: Base-Base interactions energy: -355.535 where: short stacking energy: -135.556 Base-Backbone interact. energy: 0.275 local terms energy: -135.430684 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 26.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -593.234322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702400 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.157 local terms energy: -164.576281 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -51.429 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -589.561897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269777 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.001 local terms energy: -159.931396 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -52.747 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: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -586.580114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.580114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873215 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.001 local terms energy: -162.619280 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -578.967428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198441 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.000 local terms energy: -158.225708 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -570.361728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907275 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.002 local terms energy: -153.078559 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.429 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -553.716771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.121830 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.126 local terms energy: -142.056337 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -545.132337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.132337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413494 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.007 local terms energy: -141.309715 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -534.000296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.000296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.111601 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.029 local terms energy: -135.041835 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -546.787173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.787173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899597 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.001 local terms energy: -139.547275 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -45.830 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: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -485.241510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.241510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.888612 (E_RNA) where: Base-Base interactions energy: -371.655 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.031 local terms energy: -141.202184 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 27.647 (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: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -585.313094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536444 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.003 local terms energy: -159.983217 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -589.375590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.375590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627760 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.000 local terms energy: -167.818704 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -583.079070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.079070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160144 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.003 local terms energy: -155.560993 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.411 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -580.143542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.143542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849747 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.413 local terms energy: -163.135102 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.949 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -569.775289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003692 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.000 local terms energy: -157.002109 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.129 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -547.131993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.131993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841639 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.165 local terms energy: -150.396183 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -561.032269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.032269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820555 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.000 local terms energy: -157.386454 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.960 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: 289 Temperature: 1.250000 Total energy: -538.106986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127308 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.575 local terms energy: -138.065657 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -44.831 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -542.029513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.029513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.407688 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.002 local terms energy: -131.839556 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -500.806860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.806860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.139324 (E_RNA) where: Base-Base interactions energy: -376.043 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.629 local terms energy: -151.467332 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 27.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -598.803061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883651 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.076 local terms energy: -162.486544 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -587.742584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101979 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.000 local terms energy: -159.796553 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -50.787 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -577.454737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.454737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762699 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.000 local terms energy: -156.142824 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.115 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -573.366878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.459671 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.007 local terms energy: -151.208204 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -576.075913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.235153 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.003 local terms energy: -157.510429 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -556.969201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.969201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008225 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.156 local terms energy: -141.152676 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.230 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: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -539.955101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.955101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.665864 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.045 local terms energy: -140.566745 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -46.405 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -552.006382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.006382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272781 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.002 local terms energy: -149.869981 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.937 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -543.284531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.284531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.707281 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.001 local terms energy: -138.968774 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -50.152 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -455.389280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.389280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.054135 (E_RNA) where: Base-Base interactions energy: -357.252 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.002 local terms energy: -123.800129 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 25.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -593.502903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814309 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.007 local terms energy: -162.489760 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -582.670269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.825226 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -154.766507 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -579.143434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642070 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.042 local terms energy: -159.917272 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -569.934211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184442 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.005 local terms energy: -154.037737 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -568.472225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.472225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.686652 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.042 local terms energy: -153.621503 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -50.318 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -566.129909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.688730 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.022 local terms energy: -143.834007 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -548.482119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.482119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715433 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.005 local terms energy: -141.085333 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -547.271184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628788 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.003 local terms energy: -147.462162 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -48.498 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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -545.894079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377644 (E_RNA) where: Base-Base interactions energy: -407.117 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.089 local terms energy: -139.171498 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -48.247 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -459.172876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.172876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.094775 (E_RNA) where: Base-Base interactions energy: -347.297 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.047 local terms energy: -134.141136 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 21.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -589.040687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394812 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.278 local terms energy: -159.363899 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -589.341381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744333 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.001 local terms energy: -162.517919 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -574.896490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.896490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576146 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.599 local terms energy: -160.199543 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -578.620285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.620285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705767 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -150.129716 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -566.775784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930325 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.019 local terms energy: -149.129987 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.803 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -553.272188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.272188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.912821 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -148.451 Base-Backbone interact. energy: 0.096 local terms energy: -150.996624 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -575.356084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793589 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.001 local terms energy: -155.261983 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.806 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -535.123522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.123522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.602562 (E_RNA) where: Base-Base interactions energy: -385.729 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.002 local terms energy: -149.871424 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -551.197095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.197095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.847105 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.002 local terms energy: -146.226392 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -475.372918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.372918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.207111 (E_RNA) where: Base-Base interactions energy: -375.245 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.005 local terms energy: -125.530409 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -7.223 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 24.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -592.992999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.253666 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.002 local terms energy: -161.111119 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -584.822652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070183 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.001 local terms energy: -158.997890 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -582.057824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.057824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297885 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.182041 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.241 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -576.499271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.499271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.611001 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.006 local terms energy: -156.989195 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -559.530030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796256 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.004 local terms energy: -149.555853 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -555.704524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.037187 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.004 local terms energy: -139.478207 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.563 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -559.667207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.904041 (E_RNA) where: Base-Base interactions energy: -413.598 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.006 local terms energy: -146.497872 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -555.368131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.138288 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.002 local terms energy: -141.242321 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -555.696614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.696614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.819614 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.591 local terms energy: -137.757454 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -475.551170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.551170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.439405 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.052 local terms energy: -134.725300 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 25.888 (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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -587.676943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.886984 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.002 local terms energy: -163.492992 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -591.642668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.727670 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.003 local terms energy: -156.553102 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.611 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -592.879346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.070207 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.001 local terms energy: -169.115604 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.184 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -577.362711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.452041 (E_RNA) where: Base-Base interactions energy: -421.874 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.002 local terms energy: -155.575970 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.929 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -555.537018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.602231 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.590 local terms energy: -138.849281 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -566.651124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186128 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.001 local terms energy: -156.451077 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -571.058724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206343 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.002 local terms energy: -144.213859 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -549.149072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.149072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.662846 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.001 local terms energy: -150.007450 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.829 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -506.527243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.527243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559474 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.003 local terms energy: -134.735474 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -453.115923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.115923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.468442 (E_RNA) where: Base-Base interactions energy: -349.970 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.058 local terms energy: -131.910178 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 28.353 (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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -591.021273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263841 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.001 local terms energy: -154.912228 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -603.569923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.569923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682256 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.001 local terms energy: -159.513973 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -592.341190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406948 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.001 local terms energy: -159.740877 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.154 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -573.950523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357960 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.000 local terms energy: -151.910741 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -567.603611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.705431 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.003 local terms energy: -154.084856 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -563.920411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.920411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.185231 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.002 local terms energy: -150.296766 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.039 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: 295 Temperature: 1.200000 Total energy: -556.279515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724327 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.003 local terms energy: -149.317048 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -537.619365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.843336 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.001 local terms energy: -140.832853 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -534.858837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.858837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183936 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -154.855 Base-Backbone interact. energy: 1.276 local terms energy: -129.147648 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -462.512095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.512095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.157427 (E_RNA) where: Base-Base interactions energy: -359.092 where: short stacking energy: -136.389 Base-Backbone interact. energy: -0.278 local terms energy: -131.789839 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 28.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -600.679953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069261 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.001 local terms energy: -168.984260 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -584.368009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812956 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.003 local terms energy: -147.777888 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -47.230 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -584.832976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.063897 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.002 local terms energy: -161.596086 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -581.473739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.473739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625506 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.001 local terms energy: -156.859498 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.397571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954338 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.001 local terms energy: -154.192830 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -560.913896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.913896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656882 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.001 local terms energy: -151.649150 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -557.498172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.895192 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.001 local terms energy: -149.082297 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.786 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -554.365124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.365124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607622 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.000 local terms energy: -158.765733 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -49.308 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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -530.756271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.756271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.518229 (E_RNA) where: Base-Base interactions energy: -395.606 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.017 local terms energy: -135.895071 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -458.162733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.162733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.958304 (E_RNA) where: Base-Base interactions energy: -366.965 where: short stacking energy: -144.339 Base-Backbone interact. energy: -0.001 local terms energy: -117.992153 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 26.796 (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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -595.905959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196604 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.240 local terms energy: -162.643257 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -578.796696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898510 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.000 local terms energy: -152.232856 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -580.889479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.294497 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -165.356 Base-Backbone interact. energy: 0.696 local terms energy: -152.298040 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -579.454223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505038 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.001 local terms energy: -153.050990 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -568.924914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.924914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316491 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.001 local terms energy: -144.833110 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.609 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -569.036919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.036919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.444273 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.001 local terms energy: -153.993240 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -557.501033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.501033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.635022 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.000 local terms energy: -146.303386 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -552.626004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.626004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.275845 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.001 local terms energy: -160.012008 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.649 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -533.564132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.564132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.246009 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.159 local terms energy: -139.520770 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -460.697164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.697164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561185 (E_RNA) where: Base-Base interactions energy: -360.094 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.582 local terms energy: -124.885746 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 24.864 (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: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -596.890057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998577 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.122 local terms energy: -158.911686 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -592.057904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205766 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.006 local terms energy: -159.875470 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -587.084572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352387 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.003 local terms energy: -156.520398 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -583.004717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217215 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.006 local terms energy: -163.937543 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -575.264462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.264462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394928 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.001 local terms energy: -150.081987 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -563.261040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368754 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.003 local terms energy: -149.315815 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -563.364751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.364751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.654097 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.000 local terms energy: -158.933564 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -534.025258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.025258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525637 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.290 local terms energy: -139.598101 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -540.131526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.131526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.530724 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.008 local terms energy: -143.044567 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -458.101591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.101591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.947703 (E_RNA) where: Base-Base interactions energy: -352.652 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.005 local terms energy: -130.290600 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 24.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -598.158218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363608 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.000 local terms energy: -165.013443 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.436 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -584.532303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045053 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.001 local terms energy: -167.953856 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -581.178355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806024 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.001 local terms energy: -165.935849 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -572.490636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.490636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811888 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.001 local terms energy: -157.641056 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -567.691582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.901252 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.017 local terms energy: -147.634218 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.174 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: 299 Temperature: 1.150000 Total energy: -561.747991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.747991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.190996 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.003 local terms energy: -147.055488 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -557.710392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.710392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104823 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.005 local terms energy: -149.972847 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -547.109869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.109869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591312 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.004 local terms energy: -153.564542 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -49.976 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -541.997444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.534690 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.124 local terms energy: -140.627443 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -480.310739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.310739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.516891 (E_RNA) where: Base-Base interactions energy: -365.299 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.005 local terms energy: -140.213094 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 25.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -600.012222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123631 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.000 local terms energy: -163.346528 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -588.803431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265368 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -163.221 Base-Backbone interact. energy: 0.104 local terms energy: -167.660346 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -588.089293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.178260 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.000 local terms energy: -162.544929 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -572.013961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.194231 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.004 local terms energy: -149.951654 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -51.634 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -562.187578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507123 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.000 local terms energy: -153.009577 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -45.554 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -550.693005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.693005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.835231 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.003 local terms energy: -135.659713 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -554.098813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327467 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.586 local terms energy: -150.646580 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -531.631357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.631357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.393184 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.007 local terms energy: -141.697728 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -530.017799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.017799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442286 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.289 local terms energy: -132.495246 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -471.527409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.527409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.156897 (E_RNA) where: Base-Base interactions energy: -372.277 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.002 local terms energy: -121.877501 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 22.629 (S_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: 301 Temperature: 0.900000 Total energy: -598.868545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178154 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.003 local terms energy: -160.847033 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -590.473817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735543 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.000 local terms energy: -164.769977 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -584.553780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.553780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803845 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.130 local terms energy: -157.405653 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.687 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -576.111387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746931 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.001 local terms energy: -153.922081 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -581.786710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140333 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.000 local terms energy: -157.014434 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -574.844943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417044 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.003 local terms energy: -159.062853 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -50.739 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -554.999948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.585638 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.001 local terms energy: -152.929396 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.299 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -543.237450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.237450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.659773 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.002 local terms energy: -130.853954 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -519.224047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.224047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.831973 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.744 local terms energy: -134.027423 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -483.207866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.207866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891511 (E_RNA) where: Base-Base interactions energy: -366.409 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.176 local terms energy: -146.306448 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 29.684 (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: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -597.776753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.976704 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.008 local terms energy: -167.929358 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -593.972344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.972344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.212025 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.001 local terms energy: -169.491293 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.240 (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: 302 Temperature: 1.000000 Total energy: -595.552612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.726432 (E_RNA) where: Base-Base interactions energy: -433.772 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.001 local terms energy: -161.952952 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -577.513025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776493 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.001 local terms energy: -163.151548 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.167 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -572.515943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.515943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.204090 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.907054 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -556.866430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.813843 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.344 local terms energy: -148.831624 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -561.511098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623131 (E_RNA) where: Base-Base interactions energy: -409.311 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.005 local terms energy: -152.307683 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -547.323085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.711125 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.003 local terms energy: -144.035408 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -476.207952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.207952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.236453 (E_RNA) where: Base-Base interactions energy: -367.163 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.678 local terms energy: -136.766270 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 28.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -526.728178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.728178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.949510 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.242 local terms energy: -126.213186 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -599.595513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.595513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705306 (E_RNA) where: Base-Base interactions energy: -432.256 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -167.448295 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.531 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.447507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.685094 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.001 local terms energy: -162.885791 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.518934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.518934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.725996 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -164.453765 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -577.910116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.910116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452955 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.004 local terms energy: -154.153461 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -577.388740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634110 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.001 local terms energy: -160.711497 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.631 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -560.378971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.378971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643445 (E_RNA) where: Base-Base interactions energy: -400.600 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.006 local terms energy: -161.834347 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -552.155135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.155135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.301583 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.240 local terms energy: -145.083168 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -555.919522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.919522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561180 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.005 local terms energy: -142.036464 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -478.343512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.343512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.081366 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.015 local terms energy: -152.118177 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 28.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -492.924038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.924038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.416732 (E_RNA) where: Base-Base interactions energy: -373.368 where: short stacking energy: -130.675 Base-Backbone interact. energy: 1.402 local terms energy: -121.451165 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -44.235 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -596.237303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.333980 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.002 local terms energy: -166.532505 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.133025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.133025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519988 (E_RNA) where: Base-Base interactions energy: -432.270 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.000 local terms energy: -162.249713 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -578.885409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.885409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139140 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.002 local terms energy: -159.553743 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -574.349665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.349665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758721 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.001 local terms energy: -158.713173 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -50.037 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -572.571998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.571998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043498 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.001 local terms energy: -158.134772 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -51.506 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: 304 Temperature: 1.150000 Total energy: -564.119723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.582303 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.292 local terms energy: -151.687984 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -555.683095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738614 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.239 local terms energy: -155.815712 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -547.344704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.344704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.737724 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.012 local terms energy: -147.873509 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -520.506543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.506543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.940313 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.055 local terms energy: -130.117357 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -466.394390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.394390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.703893 (E_RNA) where: Base-Base interactions energy: -353.247 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.175 local terms energy: -141.281118 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 28.310 (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: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.348482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.348482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498817 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.000 local terms energy: -167.560321 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -581.004640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316427 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.006 local terms energy: -151.820913 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -592.160247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.288536 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.000 local terms energy: -168.047750 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -586.377366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919987 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.003 local terms energy: -164.110075 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -572.531868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.065354 (E_RNA) where: Base-Base interactions energy: -412.127 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.001 local terms energy: -160.937801 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -565.312387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.312387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482406 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.001 local terms energy: -153.928498 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.162 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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -558.741701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.981255 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.001 local terms energy: -150.801023 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -540.175286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.175286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.787482 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.157 local terms energy: -149.958535 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -548.903762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881397 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.053 local terms energy: -143.866983 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -51.628 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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -477.028955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.028955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.773986 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.040 local terms energy: -142.455627 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 26.745 (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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -596.944863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068547 (E_RNA) where: Base-Base interactions energy: -428.744 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.239 local terms energy: -168.085586 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.055696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.055696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258269 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.001 local terms energy: -167.921328 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -597.538001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.538001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860299 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.241 local terms energy: -168.621537 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -581.147443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330925 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.003 local terms energy: -159.626587 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -577.568203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.712105 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.004 local terms energy: -152.514818 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -46.920 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -579.214668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.727863 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.213 local terms energy: -158.791027 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.094 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -546.161865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.161865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.661681 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.002 local terms energy: -142.050967 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -545.953277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.953277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655988 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.001 local terms energy: -141.037212 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.019 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -526.933013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.933013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137790 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.188 local terms energy: -129.606576 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -466.385732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.385732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770776 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.002 local terms energy: -120.370432 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 24.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -600.565594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.565594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.747975 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.165 local terms energy: -162.890209 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -596.187322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198926 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.007 local terms energy: -171.795709 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -589.427187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728116 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.001 local terms energy: -166.862278 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -53.389 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.523823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665529 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -160.098398 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -567.506668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.684222 (E_RNA) where: Base-Base interactions energy: -412.226 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.043 local terms energy: -155.415907 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -557.419099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.419099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738685 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.044 local terms energy: -138.976942 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -548.017228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907199 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.003 local terms energy: -142.423589 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -550.526528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.526528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919529 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.001 local terms energy: -144.136371 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -46.500 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: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -534.582974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.809805 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.001 local terms energy: -139.604350 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -473.221729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.221729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.136676 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.235 local terms energy: -124.785688 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 25.915 (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: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -607.140242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.140242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.457896 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.002 local terms energy: -169.337766 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -594.038614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308945 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.002 local terms energy: -167.978293 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.948 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -579.017936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332819 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.003 local terms energy: -155.941751 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.835 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -586.105429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359907 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.641 local terms energy: -162.985299 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -567.990608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.148469 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.003 local terms energy: -150.395313 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.305 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -560.153416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.153416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392912 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.154 local terms energy: -142.122255 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -558.910060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.071686 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.007 local terms energy: -140.199347 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -544.527091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900974 (E_RNA) where: Base-Base interactions energy: -410.651 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.002 local terms energy: -136.043143 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -528.575684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.575684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018083 (E_RNA) where: Base-Base interactions energy: -389.505 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.587 local terms energy: -138.926547 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -436.611533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.611533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.989209 (E_RNA) where: Base-Base interactions energy: -337.823 where: short stacking energy: -131.895 Base-Backbone interact. energy: 0.152 local terms energy: -128.701159 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 27.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -600.325994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.325994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.871519 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.001 local terms energy: -160.734528 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -48.745 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -587.751625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.751625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100790 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.003 local terms energy: -169.954277 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.287 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: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -582.992657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.688606 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.003 local terms energy: -163.597379 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -573.084036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237537 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.031 local terms energy: -150.005249 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -50.269 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -573.437489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690464 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.004 local terms energy: -147.388312 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -558.987896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.987896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.982481 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.043 local terms energy: -155.015199 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -568.273813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504679 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.002 local terms energy: -147.214140 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -547.048132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.048132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505461 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.002 local terms energy: -142.176803 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -534.744885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.744885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.220869 (E_RNA) where: Base-Base interactions energy: -393.700 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.001 local terms energy: -141.519722 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -466.176517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.176517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.393777 (E_RNA) where: Base-Base interactions energy: -355.946 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.183 local terms energy: -142.719660 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 32.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.373230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.373230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.568478 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.001 local terms energy: -163.154161 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.569 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -591.980571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.980571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.085156 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.001 local terms energy: -160.165562 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.789 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -584.650540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157741 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.003 local terms energy: -158.196465 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -589.262259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500782 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.003 local terms energy: -163.497911 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -577.071208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.071208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380950 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.001 local terms energy: -155.502252 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.974 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: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -559.551582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.939785 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.001 local terms energy: -155.881229 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -558.267044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.654520 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -161.250 Base-Backbone interact. energy: 0.507 local terms energy: -148.740365 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -562.874458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.056744 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.034 local terms energy: -138.486313 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -47.317 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: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -488.205462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.205462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.799066 (E_RNA) where: Base-Base interactions energy: -364.999 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.096 local terms energy: -143.704443 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 20.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -529.550387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.416862 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.006 local terms energy: -137.607101 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -597.008278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.346773 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.000 local terms energy: -169.213648 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -51.514 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -599.183631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408931 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.001 local terms energy: -163.181240 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.302 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -587.185022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.185022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529151 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.000 local terms energy: -163.929156 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -52.110 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: 311 Temperature: 1.050000 Total energy: -586.809363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902370 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.042 local terms energy: -159.896392 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -52.077 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -579.983211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.669575 (E_RNA) where: Base-Base interactions energy: -421.855 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.001 local terms energy: -159.333260 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -546.665119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109090 (E_RNA) where: Base-Base interactions energy: -397.244 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.004 local terms energy: -149.861704 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -546.352557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.352557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099861 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.044 local terms energy: -136.427039 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -546.067828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.067828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.398971 (E_RNA) where: Base-Base interactions energy: -401.841 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.001 local terms energy: -144.557329 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -485.557945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.557945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.719231 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.006 local terms energy: -140.237006 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 22.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -524.586826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.586826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.898113 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.003 local terms energy: -133.211893 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -45.779 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -598.849698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.849698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169236 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.000 local terms energy: -168.166966 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -50.994 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -597.301403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.301403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.560890 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.004 local terms energy: -170.875928 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -582.334490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393782 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.040 local terms energy: -167.058585 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -583.041227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.041227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433507 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.133 local terms energy: -164.083352 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -572.912876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236491 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.003 local terms energy: -153.888099 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -558.340703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.340703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726180 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.034 local terms energy: -141.700500 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -47.212 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -566.163987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420047 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.002 local terms energy: -147.847723 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -554.276126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.011796 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.001 local terms energy: -141.102601 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -530.100752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.100752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441134 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -142.545 Base-Backbone interact. energy: -0.002 local terms energy: -147.241975 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -464.105344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.260439 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.014 local terms energy: -135.299570 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 24.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -598.114085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384344 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.005 local terms energy: -168.715807 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.335 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: 313 Temperature: 0.950000 Total energy: -580.717913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.869382 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.001 local terms energy: -160.458534 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.102 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -592.774341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953212 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.003 local terms energy: -166.519927 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -49.773 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -583.481366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707979 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.001 local terms energy: -160.896823 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -573.539565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.539565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.920799 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.001 local terms energy: -162.776597 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -566.353887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.353887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.862672 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.002 local terms energy: -150.659237 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -553.798809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313838 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.001 local terms energy: -147.786737 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -553.972649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.972649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380762 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.044 local terms energy: -143.230544 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -540.184639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.184639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603027 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.001 local terms energy: -124.215495 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.418 (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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -468.377544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.377544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.029327 (E_RNA) where: Base-Base interactions energy: -368.725 where: short stacking energy: -148.548 Base-Backbone interact. energy: 0.540 local terms energy: -123.843775 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 23.652 (S_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: 314 Temperature: 0.900000 Total energy: -600.487923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.487923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736989 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.307 local terms energy: -161.969627 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -579.659848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.659848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.089452 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.175 local terms energy: -157.000921 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -586.709012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967588 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.630 local terms energy: -161.872445 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.472529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866527 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.006 local terms energy: -160.851462 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -51.006 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -566.489263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.489263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.154987 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.167 local terms energy: -162.864050 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -51.110 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -560.120801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500435 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.009 local terms energy: -147.015549 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -563.494151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.494151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701764 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.001 local terms energy: -137.217170 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -559.536573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.677247 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.004 local terms energy: -139.282017 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -544.646199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.646199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.024275 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.012 local terms energy: -151.862820 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -469.533229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.533229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.751895 (E_RNA) where: Base-Base interactions energy: -359.133 where: short stacking energy: -137.347 Base-Backbone interact. energy: -0.193 local terms energy: -137.746630 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 25.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -599.791805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914807 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.006 local terms energy: -166.435227 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -596.171164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532112 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.001 local terms energy: -161.703113 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -51.367 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -565.057355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116486 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.002 local terms energy: -144.874758 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -576.051990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.051990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102368 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.001 local terms energy: -157.480571 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.445610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794628 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.001 local terms energy: -158.232222 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.049 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -567.887138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.887138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.052277 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.001 local terms energy: -151.630273 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -50.889 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: 315 Temperature: 1.200000 Total energy: -553.559446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.559446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964451 (E_RNA) where: Base-Base interactions energy: -414.456 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.000 local terms energy: -139.794107 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -551.842353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.842353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.279055 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.001 local terms energy: -139.566284 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -47.424 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: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -545.333935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.333935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915498 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.001 local terms energy: -142.933519 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -479.463174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.463174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.875208 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.003 local terms energy: -120.085938 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 25.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -602.055845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.055845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176880 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.124 local terms energy: -172.849101 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.799 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -588.498958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.498958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540151 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.122 local terms energy: -152.667359 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -583.889562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929875 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.001 local terms energy: -156.615769 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -560.372347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.372347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.630323 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.243 local terms energy: -142.827534 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -572.747400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.155656 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.015 local terms energy: -156.290572 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -52.017 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -562.890111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.113434 (E_RNA) where: Base-Base interactions energy: -415.438 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.161 local terms energy: -147.514419 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -550.045555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.510165 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.071 local terms energy: -150.913523 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -540.280994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.280994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748736 (E_RNA) where: Base-Base interactions energy: -393.818 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.005 local terms energy: -146.925578 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -545.344272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.344272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.557420 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.002 local terms energy: -131.861012 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -486.886720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.886720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.272267 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.003 local terms energy: -142.870114 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 25.386 (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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -607.696458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.040525 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.000 local terms energy: -180.372255 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -593.115071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219320 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.125 local terms energy: -160.527777 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -51.659 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: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -588.373399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760119 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.041 local terms energy: -158.720472 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.843 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -578.544103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.544103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100148 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.001 local terms energy: -165.495879 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -50.757 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: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -570.527068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997475 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.003 local terms energy: -162.568695 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.258 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -557.258526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472536 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.000 local terms energy: -148.047958 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -560.816565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.900050 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.001 local terms energy: -144.176503 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -47.346 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: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -548.190020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.190020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634720 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.003 local terms energy: -141.395065 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -513.376885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.376885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.069242 (E_RNA) where: Base-Base interactions energy: -372.910 where: short stacking energy: -135.187 Base-Backbone interact. energy: -0.593 local terms energy: -143.530383 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -475.256152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.256152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.504872 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -138.450 Base-Backbone interact. energy: -0.008 local terms energy: -141.754011 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 25.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -595.602926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.916121 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.001 local terms energy: -158.302964 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.013 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -594.430233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586961 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -163.672 Base-Backbone interact. energy: 0.206 local terms energy: -163.855392 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -580.774594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.774594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937005 (E_RNA) where: Base-Base interactions energy: -421.223 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.001 local terms energy: -159.713475 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.148357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.148357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320430 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -158.030516 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -585.957336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.957336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016579 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.042 local terms energy: -158.752025 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -50.705 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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -564.668065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824420 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.239 local terms energy: -153.612542 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -559.086312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.086312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.664597 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.003 local terms energy: -147.207035 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -556.067301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739527 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.001 local terms energy: -149.485046 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -543.421152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713552 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.003 local terms energy: -141.342086 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -456.093902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.093902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.253131 (E_RNA) where: Base-Base interactions energy: -348.950 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.002 local terms energy: -129.301186 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 22.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -599.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467385 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.004 local terms energy: -166.930671 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -592.299911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.299911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402230 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.001 local terms energy: -159.353953 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -587.220383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608870 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.002 local terms energy: -168.605673 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -582.577381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.577381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758258 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.000 local terms energy: -160.474844 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -50.362 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: 319 Temperature: 1.100000 Total energy: -573.869383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.869383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219418 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.289 local terms energy: -156.564899 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -47.765 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -552.280254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.280254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.742406 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.001 local terms energy: -142.611370 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -550.219780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.755578 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -161.716 Base-Backbone interact. energy: 0.847 local terms energy: -138.042566 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -548.333405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.778263 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.042 local terms energy: -150.880985 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -540.023503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.023503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725163 (E_RNA) where: Base-Base interactions energy: -400.447 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.001 local terms energy: -140.277443 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -46.564 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -458.086857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.086857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.474113 (E_RNA) where: Base-Base interactions energy: -349.653 where: short stacking energy: -132.919 Base-Backbone interact. energy: -0.639 local terms energy: -135.181487 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 27.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -596.143585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204088 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.003 local terms energy: -162.722799 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -592.038054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299460 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.123 local terms energy: -164.247357 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -580.349420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519113 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.003 local terms energy: -154.219693 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -49.271 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -579.008526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211741 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.010 local terms energy: -161.384489 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -569.977402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.195224 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.141 local terms energy: -158.595505 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.517 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: 320 Temperature: 1.150000 Total energy: -557.128810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734464 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.006 local terms energy: -144.781964 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -556.172485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.172485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322771 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.001 local terms energy: -147.343533 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.221 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: 320 Temperature: 1.250000 Total energy: -550.751770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.751770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.024615 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.001 local terms energy: -142.205524 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -534.906238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.661825 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.004 local terms energy: -155.084765 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -465.537018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.537018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.757185 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.408 local terms energy: -126.522768 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 25.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -588.366922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452935 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.013 local terms energy: -161.951349 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -596.954711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154636 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.001 local terms energy: -161.224366 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -51.683 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -589.416410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.742094 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.003 local terms energy: -162.942258 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -573.965810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988925 (E_RNA) where: Base-Base interactions energy: -417.230 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.246 local terms energy: -156.668310 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -570.510586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952710 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.009 local terms energy: -164.647041 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -546.128817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.128817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376807 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.001 local terms energy: -141.930338 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -555.202021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596566 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.007 local terms energy: -142.990759 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -534.991887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.991887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.400561 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.005 local terms energy: -141.749832 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -546.520065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.235791 (E_RNA) where: Base-Base interactions energy: -399.441 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.125 local terms energy: -148.669538 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -468.690964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.690964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.107463 (E_RNA) where: Base-Base interactions energy: -364.183 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.003 local terms energy: -131.745658 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 26.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -595.103300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.103300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259305 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.129 local terms energy: -164.953114 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -47.875 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -589.276544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486899 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.003 local terms energy: -153.500123 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.654 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -583.608649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.608649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.956120 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -161.078 Base-Backbone interact. energy: 1.401 local terms energy: -156.885783 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -51.132 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -579.990893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259757 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.004 local terms energy: -159.229885 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -553.600366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821230 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -153.305 Base-Backbone interact. energy: 0.781 local terms energy: -146.135851 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -550.428389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.003994 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.001 local terms energy: -147.295780 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -553.632983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.082003 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.021 local terms energy: -151.343087 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -547.725843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069663 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.005 local terms energy: -141.520621 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -547.414382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.414382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782520 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.001 local terms energy: -149.444495 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -479.888306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.888306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726190 (E_RNA) where: Base-Base interactions energy: -361.767 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.016 local terms energy: -145.942521 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 27.838 (S_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: 323 Temperature: 0.900000 Total energy: -594.454437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.642325 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.002 local terms energy: -170.049262 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.506 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -586.679567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884464 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.010 local terms energy: -160.052515 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -585.269207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350649 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.001 local terms energy: -157.901974 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.789 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -582.853437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.853437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928294 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.002 local terms energy: -161.389946 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -569.880635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.880635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231884 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.001 local terms energy: -161.618553 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -554.669171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.669171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365227 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.037 local terms energy: -154.238035 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -570.866377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.866377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410956 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.002 local terms energy: -157.480298 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -547.214352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.214352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451076 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.296 local terms energy: -145.839326 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -535.965141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.965141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.460747 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.016 local terms energy: -143.108172 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -478.088491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.088491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.554654 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.158 local terms energy: -141.518068 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 27.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -606.884562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.884562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087285 (E_RNA) where: Base-Base interactions energy: -441.143 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.000 local terms energy: -165.944061 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.230 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -597.357654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093269 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -163.441 Base-Backbone interact. energy: 0.793 local terms energy: -173.655263 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -586.276203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.276203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.379465 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.001 local terms energy: -160.727047 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.766 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -572.222095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.222095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.411452 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.001 local terms energy: -153.866290 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.320 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -564.934303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.167850 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.631 local terms energy: -142.464356 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -575.058960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.058960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.359722 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.001 local terms energy: -149.928229 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -51.148 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: 324 Temperature: 1.200000 Total energy: -557.690651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.690651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833728 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.123 local terms energy: -154.784763 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -48.194 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: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -550.426107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.426107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955432 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.004 local terms energy: -151.534590 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -45.160 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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -476.571920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.571920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.562327 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.001 local terms energy: -137.260590 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 23.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -544.184262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.184262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099018 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.175 local terms energy: -137.033440 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -596.121867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.121867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272009 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.214 local terms energy: -167.892782 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -586.947370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.008695 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.004 local terms energy: -149.048025 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -580.522915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734251 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.215 local terms energy: -159.711918 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -576.946977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317902 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.002 local terms energy: -152.809075 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -571.608453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.608453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756375 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.004 local terms energy: -157.406898 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -564.872223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.872223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220976 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.043 local terms energy: -148.953401 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -559.340656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684031 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.006 local terms energy: -155.610441 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -557.436548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820047 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.006 local terms energy: -147.948181 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -475.251560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.251560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.030517 (E_RNA) where: Base-Base interactions energy: -358.651 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.077 local terms energy: -143.302701 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 26.779 (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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -543.130779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.130779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.301456 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.001 local terms energy: -140.692142 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.750 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: 326 Temperature: 0.900000 Total energy: -591.170366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227935 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.001 local terms energy: -160.364904 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.167 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -595.497019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635877 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.000 local terms energy: -158.792738 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -582.554458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.784130 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.001 local terms energy: -162.138137 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -575.290107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605216 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.254062 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.289 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -566.144663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432149 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.167 local terms energy: -153.623268 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -565.113298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.113298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.630801 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.002 local terms energy: -153.134967 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -556.587405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.587405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766814 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.006 local terms energy: -148.264150 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -47.201 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -563.957628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.957628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.971139 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.001 local terms energy: -149.131901 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -548.304009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.304009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.078001 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.004 local terms energy: -150.055950 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -461.948178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.948178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.539285 (E_RNA) where: Base-Base interactions energy: -362.038 where: short stacking energy: -135.072 Base-Backbone interact. energy: -0.145 local terms energy: -121.355921 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 21.591 (S_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: 327 Temperature: 0.900000 Total energy: -591.579179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.579179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690755 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.123 local terms energy: -162.597272 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -49.646 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -589.405161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625633 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.001 local terms energy: -158.161567 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.251211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.405654 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.591 local terms energy: -162.644457 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.964 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -577.956341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.956341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.113816 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.001 local terms energy: -154.075151 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -567.637533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045197 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.001 local terms energy: -143.176073 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -48.990 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -568.445651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632310 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.005 local terms energy: -165.491939 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -553.356609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376455 (E_RNA) where: Base-Base interactions energy: -403.935 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.003 local terms energy: -150.438393 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -556.675851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.675851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257431 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.003 local terms energy: -158.319524 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -49.382 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -538.052432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.052432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.378554 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.000 local terms energy: -147.858236 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -485.012125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.012125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720468 (E_RNA) where: Base-Base interactions energy: -387.357 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.010 local terms energy: -120.316474 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 21.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -600.582323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.582323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.717204 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.000 local terms energy: -167.429329 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -584.348847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.348847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.537145 (E_RNA) where: Base-Base interactions energy: -427.634 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.001 local terms energy: -157.672006 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -601.843056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.843056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.115529 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.001 local terms energy: -170.957858 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -577.096501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588010 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.002 local terms energy: -152.322263 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -567.775329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.775329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305806 (E_RNA) where: Base-Base interactions energy: -408.551 where: short stacking energy: -156.310 Base-Backbone interact. energy: 0.246 local terms energy: -160.001266 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.795 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: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -555.630394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.702507 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.008 local terms energy: -149.043613 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -47.838 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -553.614877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.614877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.830307 (E_RNA) where: Base-Base interactions energy: -401.592 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.003 local terms energy: -152.235852 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -538.687466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.687466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.335223 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.001 local terms energy: -148.519349 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -542.653008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.933157 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.001 local terms energy: -140.309458 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -458.737527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.737527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.347881 (E_RNA) where: Base-Base interactions energy: -363.621 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.083 local terms energy: -116.644638 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 21.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.381203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.404579 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.000 local terms energy: -157.664228 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.489 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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -594.798781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240068 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.001 local terms energy: -167.972198 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -52.984 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -563.960339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.960339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393590 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.243 local terms energy: -155.737286 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -570.700081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447321 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.003 local terms energy: -157.635379 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -51.199 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: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -559.784962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334536 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.004 local terms energy: -151.866386 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -559.770774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078925 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.002 local terms energy: -143.969634 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -558.122399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.122399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.787059 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.004 local terms energy: -150.626281 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -553.784774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.784774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960203 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.005 local terms energy: -149.854306 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -543.601812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117322 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.002 local terms energy: -145.752794 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -464.326950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.326950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.534178 (E_RNA) where: Base-Base interactions energy: -354.479 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.002 local terms energy: -134.053435 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 24.207 (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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -593.173948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.528511 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.003 local terms energy: -168.281715 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -48.765 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: 330 Temperature: 0.950000 Total energy: -586.447302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.447302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508061 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.002 local terms energy: -158.929772 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -578.731626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.731626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085012 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.001 local terms energy: -162.919176 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -576.286330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.286330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.749071 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.015 local terms energy: -152.452430 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -567.198158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.198158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466257 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.001 local terms energy: -147.380215 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -565.040579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.040579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142340 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.001 local terms energy: -153.224493 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -557.904554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.146183 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.011 local terms energy: -140.984581 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -543.049032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171581 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.009 local terms energy: -147.325785 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -516.774365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.774365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308427 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.001 local terms energy: -132.308781 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -458.565643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.565643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.533700 (E_RNA) where: Base-Base interactions energy: -367.060 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.290 local terms energy: -120.231721 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 25.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -596.980028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.980028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499694 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.001 local terms energy: -157.094539 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -594.428336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017957 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.041 local terms energy: -164.326433 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -577.375861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.664611 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.001 local terms energy: -162.384461 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -573.070933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.091383 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.044 local terms energy: -156.206371 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.384 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -576.884021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379276 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.003 local terms energy: -152.448558 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -568.274716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.274716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815112 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.009 local terms energy: -143.385445 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.619 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -546.421311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.421311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.920775 (E_RNA) where: Base-Base interactions energy: -392.694 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.017 local terms energy: -154.209221 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -544.494445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.522158 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.139 local terms energy: -136.064450 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -48.803 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -546.547604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.547604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.021250 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.287 local terms energy: -143.701093 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.955 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -455.739818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.739818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.326104 (E_RNA) where: Base-Base interactions energy: -361.342 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.789 local terms energy: -121.900825 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 25.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -592.443137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656639 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -160.326087 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -588.945162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.945162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987587 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.001 local terms energy: -161.553229 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.446 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -571.714655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.714655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026101 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.001 local terms energy: -150.490772 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.449 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -567.121721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390045 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.030 local terms energy: -156.474755 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -573.032639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482809 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.003 local terms energy: -154.613342 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -560.585267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992244 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.632 local terms energy: -139.671200 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -555.851556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.851556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.478851 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.001 local terms energy: -150.595522 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.682 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: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -525.817760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.817760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.929422 (E_RNA) where: Base-Base interactions energy: -391.356 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.248 local terms energy: -135.233215 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -541.825946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.825946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.060223 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.001 local terms energy: -135.427546 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -422.151418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.151418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.687292 (E_RNA) where: Base-Base interactions energy: -317.262 where: short stacking energy: -121.653 Base-Backbone interact. energy: -0.285 local terms energy: -130.139872 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 25.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -591.589149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901976 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.004 local terms energy: -162.946104 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.690 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -573.516349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983652 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.002 local terms energy: -159.834204 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -587.330814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.330814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654139 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.001 local terms energy: -167.656261 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -577.539069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.539069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799337 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.213 local terms energy: -156.664976 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -570.259246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499582 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.000 local terms energy: -158.321088 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.379 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: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -575.145066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.145066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319431 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.007 local terms energy: -157.269490 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.967 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -550.936985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.936985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.177362 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.009 local terms energy: -152.522245 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -541.237547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.237547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.586045 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.007 local terms energy: -151.376682 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -529.476993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.476993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.998227 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.246 local terms energy: -129.362337 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -478.548984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.548984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.391808 (E_RNA) where: Base-Base interactions energy: -367.991 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.158 local terms energy: -133.573284 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 22.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -599.424045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546297 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.004 local terms energy: -165.910140 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -573.224467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347907 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.008 local terms energy: -151.394756 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.607 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -572.721993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.721993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940830 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.005 local terms energy: -153.233355 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -580.049875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.049875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342967 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.291 local terms energy: -160.506242 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -578.410334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662313 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.001 local terms energy: -154.513385 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -567.507056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.507056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788534 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.041 local terms energy: -154.393149 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -562.273750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.273750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405773 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.002 local terms energy: -149.558908 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.201 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -550.141437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600388 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.299 local terms energy: -150.572434 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -518.392515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.392515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.616788 (E_RNA) where: Base-Base interactions energy: -381.836 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.159 local terms energy: -138.265264 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -463.456060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.456060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.463977 (E_RNA) where: Base-Base interactions energy: -352.577 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.001 local terms energy: -132.886396 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 22.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -596.259850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370897 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.002 local terms energy: -165.361296 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -582.626506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708227 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.598 local terms energy: -159.277507 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -571.996988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.110552 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.014 local terms energy: -155.335829 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.413 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: 335 Temperature: 1.050000 Total energy: -576.209941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409911 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.001 local terms energy: -152.757936 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -572.078083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418006 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.008 local terms energy: -147.957073 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -51.673 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -568.210905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570051 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.004 local terms energy: -160.844379 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -548.117183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.117183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441800 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.002 local terms energy: -143.949564 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -559.927903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475192 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.177 local terms energy: -153.583480 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -549.816989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.241421 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.022 local terms energy: -155.350419 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -482.248989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.248989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.833473 (E_RNA) where: Base-Base interactions energy: -373.600 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.003 local terms energy: -137.230452 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 28.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -593.846825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.029739 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.007 local terms energy: -161.597079 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -591.449345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.449345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615881 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.001 local terms energy: -154.433349 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -586.090193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312918 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.157 local terms energy: -156.315302 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -577.689492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.689492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.036890 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.002 local terms energy: -152.320766 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -569.348753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.728105 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.002 local terms energy: -149.082838 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -569.327449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.327449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518909 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.018 local terms energy: -151.919127 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -51.699 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -551.896995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.896995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.143640 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.290 local terms energy: -143.403581 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -540.544984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.544984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765183 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.212 local terms energy: -138.580985 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.348 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -545.982352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378062 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.076 local terms energy: -131.862199 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -471.922708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.922708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.119969 (E_RNA) where: Base-Base interactions energy: -355.683 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.030 local terms energy: -143.406746 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 27.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -590.667717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.072293 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.003 local terms energy: -163.710542 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -590.829952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935842 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.002 local terms energy: -159.816541 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -589.236793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462941 (E_RNA) where: Base-Base interactions energy: -429.372 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.006 local terms energy: -160.085052 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -574.834601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.101983 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.002 local terms energy: -155.850950 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.890 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: 337 Temperature: 1.100000 Total energy: -566.673847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.673847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.003128 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.000 local terms energy: -150.376474 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.635 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -547.873428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.873428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.021702 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -151.654 Base-Backbone interact. energy: 0.138 local terms energy: -135.199626 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -549.205828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.205828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455055 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.127 local terms energy: -148.738544 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -538.236416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.645965 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -147.514 Base-Backbone interact. energy: -0.242 local terms energy: -142.277117 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -48.541 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -525.919585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.333671 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.002 local terms energy: -129.659808 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -46.240 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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -462.980634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.980634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.886116 (E_RNA) where: Base-Base interactions energy: -371.756 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.172 local terms energy: -119.049575 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 27.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -592.993952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.993952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079456 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.001 local terms energy: -164.056401 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -583.071275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.071275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136879 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.005 local terms energy: -157.335938 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -580.777657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930335 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.001 local terms energy: -166.114209 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -574.167997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356454 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.000 local terms energy: -155.551637 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.006 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -568.493680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.493680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.842503 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.239 local terms energy: -156.543098 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -558.996882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203395 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.010 local terms energy: -158.567459 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.640 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: 338 Temperature: 1.200000 Total energy: -547.281526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.281526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832083 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.006 local terms energy: -144.037071 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -49.890 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -542.886243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.886243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292703 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.003 local terms energy: -145.137058 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -531.677577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.677577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.080012 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.002 local terms energy: -135.055030 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -466.449852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.449852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.343042 (E_RNA) where: Base-Base interactions energy: -365.437 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.020 local terms energy: -124.885809 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 23.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -590.443981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490524 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.001 local terms energy: -157.955421 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -595.794860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050714 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.042 local terms energy: -166.216205 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -572.014894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179274 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.002 local terms energy: -162.802798 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.295 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -579.501812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.673818 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.007 local terms energy: -162.438200 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -562.392209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.721740 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.001 local terms energy: -150.984171 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -556.647113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.937562 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.053 local terms energy: -152.192631 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -555.252944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.252944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423187 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -156.049 Base-Backbone interact. energy: 1.229 local terms energy: -144.770479 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -48.243 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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -546.710253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.407609 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.001 local terms energy: -136.456683 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -49.742 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -544.167104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.167104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431605 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.003 local terms energy: -127.553988 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -462.930759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.930759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.803814 (E_RNA) where: Base-Base interactions energy: -350.636 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.003 local terms energy: -132.165133 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 19.873 (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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -602.345321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.345321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.456018 (E_RNA) where: Base-Base interactions energy: -440.521 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.000 local terms energy: -161.935207 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -586.302614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.302614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402921 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.001 local terms energy: -156.643438 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.728 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -581.806332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.806332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018536 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.003 local terms energy: -158.151728 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -583.604075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.604075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723930 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -166.103 Base-Backbone interact. energy: 2.083 local terms energy: -157.125673 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.239 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -566.087503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610613 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.001 local terms energy: -143.722191 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -50.049 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -546.633267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.771467 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.002 local terms energy: -136.929046 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -545.483736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.483736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.795316 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -157.770 Base-Backbone interact. energy: 0.564 local terms energy: -138.779839 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -539.745592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.745592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203844 (E_RNA) where: Base-Base interactions energy: -404.457 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.002 local terms energy: -135.981111 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -542.663555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.663555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.991198 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.003 local terms energy: -142.096614 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.942 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: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -471.421788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.421788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.184640 (E_RNA) where: Base-Base interactions energy: -354.322 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.006 local terms energy: -136.295083 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 18.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -596.477255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.477255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.781765 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.001 local terms energy: -165.827112 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -582.553325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.957631 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.002 local terms energy: -162.841352 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -578.849509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951532 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.003 local terms energy: -151.506963 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.135 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -567.156326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.156326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.490320 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.009 local terms energy: -145.412014 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -572.271125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740148 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.003 local terms energy: -165.205176 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -552.581995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.581995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.485161 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.002 local terms energy: -155.554695 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -536.620000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.620000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.119951 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.575 local terms energy: -135.546362 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -544.305550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.305550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.662126 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -149.550 Base-Backbone interact. energy: 0.781 local terms energy: -147.713978 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -536.920306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.920306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.472982 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.007 local terms energy: -138.704865 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -47.594 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -467.642758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.642758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.944691 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.103 local terms energy: -119.181463 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 20.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -593.134384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.134384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.323662 (E_RNA) where: Base-Base interactions energy: -425.313 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.003 local terms energy: -168.007850 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.244 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: 342 Temperature: 0.950000 Total energy: -590.908557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140116 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.017 local terms energy: -166.383136 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.728 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -582.960929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140424 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.002 local terms energy: -156.776215 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.754 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: 342 Temperature: 1.050000 Total energy: -568.200307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.200307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.274467 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.000 local terms energy: -149.473241 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -564.957963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.574163 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.002 local terms energy: -139.791584 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -48.594 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -564.400290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.862131 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -161.124 Base-Backbone interact. energy: 0.981 local terms energy: -158.979433 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -554.863365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.169814 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.297 local terms energy: -148.159082 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -533.347310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.347310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.979715 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.001 local terms energy: -138.236367 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -532.631701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.631701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131445 (E_RNA) where: Base-Base interactions energy: -382.026 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.239 local terms energy: -150.866025 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -45.418 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: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -459.531710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.531710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.953081 (E_RNA) where: Base-Base interactions energy: -352.739 where: short stacking energy: -137.051 Base-Backbone interact. energy: -0.067 local terms energy: -128.147456 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 21.421 (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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -594.657050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.657050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157908 (E_RNA) where: Base-Base interactions energy: -434.402 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.001 local terms energy: -160.755332 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -51.423 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -587.789093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996112 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.001 local terms energy: -157.712437 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.736 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -585.313504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259462 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.002 local terms energy: -164.437379 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -48.334 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -571.693748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.002272 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.122 local terms energy: -151.872878 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -561.634238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.785754 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.417 local terms energy: -145.412650 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -569.879150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.055904 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.014 local terms energy: -150.298972 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -575.500499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.500499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947705 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.001 local terms energy: -158.054515 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -543.066336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548605 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.002 local terms energy: -151.229377 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -525.438713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.438713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.827670 (E_RNA) where: Base-Base interactions energy: -398.937 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.002 local terms energy: -129.281167 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -453.295213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.295213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.965266 (E_RNA) where: Base-Base interactions energy: -350.272 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.168 local terms energy: -129.525248 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 26.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -601.090446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426619 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.010 local terms energy: -169.266349 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.318 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -587.912077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.050452 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.006 local terms energy: -162.115411 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -599.556128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.954070 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.003 local terms energy: -170.050102 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.676 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -571.258169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787870 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.001 local terms energy: -159.325146 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -559.612517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.141296 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.002 local terms energy: -149.458067 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.698 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -554.638483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.638483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.682440 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.001 local terms energy: -145.318002 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -549.609200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.741962 (E_RNA) where: Base-Base interactions energy: -402.787 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.009 local terms energy: -146.946131 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -543.283049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.123186 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.011 local terms energy: -144.902325 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -536.958768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.958768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.476562 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.001 local terms energy: -146.237823 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -477.119303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.119303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.900967 (E_RNA) where: Base-Base interactions energy: -363.382 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.013 local terms energy: -133.900083 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 19.782 (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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.916199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108040 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.156 local terms energy: -167.065562 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -52.250 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -599.358525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549243 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.002 local terms energy: -163.176105 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -589.451423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.451423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673633 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.001 local terms energy: -161.033390 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -572.919904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.919904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.652931 (E_RNA) where: Base-Base interactions energy: -413.411 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.006 local terms energy: -160.235072 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.271852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.271852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012154 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.128 local terms energy: -146.095303 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -554.270687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.270687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.501237 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.001 local terms energy: -144.983158 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -557.328055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016059 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.000 local terms energy: -148.951973 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -47.441 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -553.797672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.797672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.192120 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.291 local terms energy: -141.655384 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -551.642269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.984040 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.003 local terms energy: -152.298204 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.778 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: 345 Temperature: 1.350000 Total energy: -461.867537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.867537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.212960 (E_RNA) where: Base-Base interactions energy: -358.668 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.020 local terms energy: -125.524995 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 22.345 (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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -590.809627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060452 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.000 local terms energy: -169.571426 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.801538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915388 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.003 local terms energy: -165.995412 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -50.238 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: 346 Temperature: 1.000000 Total energy: -578.524285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.524285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.669456 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.001 local terms energy: -152.895235 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -580.831509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242577 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.002 local terms energy: -162.643346 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -571.326607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513311 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.001 local terms energy: -147.725386 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -48.903 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -558.686897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129937 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.002 local terms energy: -146.941474 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -547.580505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.191122 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.001 local terms energy: -144.693086 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.712 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: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -553.309381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.309381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.552996 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.002 local terms energy: -146.814842 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -548.970667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.286441 (E_RNA) where: Base-Base interactions energy: -393.986 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.004 local terms energy: -156.499703 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -433.790907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.790907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.030529 (E_RNA) where: Base-Base interactions energy: -325.257 where: short stacking energy: -118.130 Base-Backbone interact. energy: -0.053 local terms energy: -129.721039 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 21.240 (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: 347 Temperature: 0.900000 Total energy: -595.706612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745322 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.001 local terms energy: -167.060802 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -598.470194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.470194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733572 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.007 local terms energy: -166.443664 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -569.720001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834935 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.002 local terms energy: -143.790081 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -569.363516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591619 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.044 local terms energy: -156.015532 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -568.604058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.604058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717387 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.176 local terms energy: -155.372617 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.436 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -547.664619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.664619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054517 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -155.381 Base-Backbone interact. energy: 0.781 local terms energy: -141.976703 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -561.037475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595134 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.001 local terms energy: -149.777877 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -554.239156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.239156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.724533 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.004 local terms energy: -150.878395 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -546.708250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.708250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899015 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.002 local terms energy: -146.508897 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -51.111 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -473.059912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.638899 (E_RNA) where: Base-Base interactions energy: -362.166 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.003 local terms energy: -131.955979 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 20.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -596.453101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.453101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.731233 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.000 local terms energy: -163.486904 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -588.688448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885770 (E_RNA) where: Base-Base interactions energy: -432.752 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.001 local terms energy: -156.133274 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -578.909195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971737 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.001 local terms energy: -155.174999 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.544 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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -574.776578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.776578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946496 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.042 local terms energy: -153.645097 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -557.109121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.109121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.496935 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.417 local terms energy: -146.373012 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -577.766326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.766326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.955591 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.158 local terms energy: -155.352738 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -563.563634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933052 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.001 local terms energy: -149.732495 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -543.875596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666460 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.007 local terms energy: -139.667428 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -545.832160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.832160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.081207 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.002 local terms energy: -139.209383 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -451.653993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.653993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.149524 (E_RNA) where: Base-Base interactions energy: -355.055 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.078 local terms energy: -130.989996 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 31.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -591.148300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264718 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.001 local terms energy: -160.294603 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -587.358971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.358971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503036 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.000 local terms energy: -163.970478 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -52.500 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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -576.088160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498350 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.002 local terms energy: -144.871691 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -566.708275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.708275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.782338 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.001 local terms energy: -153.776964 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -570.849195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.849195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963051 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.001 local terms energy: -160.901751 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.865 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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -565.794086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953593 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.001 local terms energy: -157.699820 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -541.892861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.288346 (E_RNA) where: Base-Base interactions energy: -402.756 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.001 local terms energy: -139.531742 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -547.483682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.806231 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.002 local terms energy: -150.402222 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -550.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782870 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.425 local terms energy: -143.521857 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -454.143348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.143348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.876322 (E_RNA) where: Base-Base interactions energy: -362.043 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.383 local terms energy: -114.978754 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 22.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -602.326656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.416321 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.002 local terms energy: -168.835801 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.015 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: 350 Temperature: 0.950000 Total energy: -584.764764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955300 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.589 local terms energy: -147.024466 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -577.807982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.807982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973175 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.000 local terms energy: -165.664562 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -49.107 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -567.790850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.790850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003422 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.036 local terms energy: -148.552982 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.875 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -561.751819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.751819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196399 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.001 local terms energy: -153.632704 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -569.151612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.151612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.481380 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.001 local terms energy: -156.127757 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.432 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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -540.391030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.391030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740443 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.123 local terms energy: -139.265909 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -549.599019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.755633 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.217 local terms energy: -144.777547 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 1.157 (S_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: 350 Temperature: 1.300000 Total energy: -549.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.048956 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.011 local terms energy: -147.972073 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -457.537216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.537216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.188001 (E_RNA) where: Base-Base interactions energy: -358.817 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.298 local terms energy: -121.652875 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 22.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -594.646206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.646206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825357 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.001 local terms energy: -162.272506 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -589.492580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876564 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.003 local terms energy: -169.679453 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -575.087794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.087794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191116 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.002 local terms energy: -157.993637 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -573.836395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.836395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135401 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.004 local terms energy: -159.358887 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.228 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -558.432358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768460 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.002 local terms energy: -147.100514 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.611 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: 351 Temperature: 1.150000 Total energy: -561.794170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.957855 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.001 local terms energy: -137.428701 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -47.142 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: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -556.494489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.676548 (E_RNA) where: Base-Base interactions energy: -406.276 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.044 local terms energy: -150.436962 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -549.940911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.025506 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -148.809 Base-Backbone interact. energy: 0.471 local terms energy: -145.189779 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -541.783495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.335057 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.001 local terms energy: -143.671354 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -453.016693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.016693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.937892 (E_RNA) where: Base-Base interactions energy: -362.847 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.417 local terms energy: -112.673849 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 22.921 (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: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -593.156175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.156175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467932 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.000 local terms energy: -162.373144 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.597 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -591.210793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.210793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367062 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.284 local terms energy: -165.919417 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -49.456 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: 352 Temperature: 1.000000 Total energy: -587.680801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840218 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.010 local terms energy: -157.396005 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -51.758 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: 352 Temperature: 1.050000 Total energy: -569.003164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.003164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386992 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.572 local terms energy: -152.116210 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -50.791 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.413589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529472 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.005 local terms energy: -154.569381 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -559.775429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225918 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.002 local terms energy: -148.191525 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -552.889502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314526 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.003 local terms energy: -144.556515 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -48.693 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -545.292152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492553 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -149.650 Base-Backbone interact. energy: 0.359 local terms energy: -145.016717 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -46.829 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: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -537.702515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.793246 (E_RNA) where: Base-Base interactions energy: -385.518 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.004 local terms energy: -153.271815 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -448.277264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.277264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.096774 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -133.373 Base-Backbone interact. energy: -0.171 local terms energy: -132.467691 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 27.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -593.180372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729147 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.003 local terms energy: -162.357974 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.647 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -593.493663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609455 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.001 local terms energy: -165.771622 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.451 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -584.451329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061850 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.002 local terms energy: -158.946291 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -47.884 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: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -574.462601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.462601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065567 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.621 local terms energy: -152.919964 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.411 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -570.243062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.243062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421069 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.002 local terms energy: -147.819016 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -556.417943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712460 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.000 local terms energy: -147.521081 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -554.614933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.966453 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.001 local terms energy: -144.637059 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -546.595774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.595774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.135927 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.113 local terms energy: -148.370300 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -534.343586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.343586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.487161 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -150.226 Base-Backbone interact. energy: 0.127 local terms energy: -139.034076 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -435.792260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.792260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.946544 (E_RNA) where: Base-Base interactions energy: -319.603 where: short stacking energy: -115.683 Base-Backbone interact. energy: -0.594 local terms energy: -150.749668 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 35.154 (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: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -603.248378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.248378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.276780 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.000 local terms energy: -171.693783 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.134 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -587.829351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.829351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935531 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.006 local terms energy: -160.243750 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -576.002935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045962 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.003 local terms energy: -154.773111 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -48.943 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: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -584.050284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531370 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.002 local terms energy: -163.945539 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -554.495704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081273 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.008 local terms energy: -141.558892 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -552.254927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.254927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559446 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.001 local terms energy: -132.930705 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -557.519118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833480 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.002 local terms energy: -144.521056 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -538.270101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.270101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712741 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -143.369 Base-Backbone interact. energy: -0.001 local terms energy: -142.085562 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -550.231676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.231676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608100 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.330 local terms energy: -152.327091 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -473.542150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.558874 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.945 local terms energy: -125.586300 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 30.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -598.155908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398647 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.002 local terms energy: -167.159887 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -52.239 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -588.457852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876130 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.085 local terms energy: -160.565629 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -584.412430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.713620 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.001 local terms energy: -161.267381 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -578.607159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.607159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809649 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.003 local terms energy: -154.474965 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -51.314 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -565.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.707071 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.129 local terms energy: -156.788040 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -557.823714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.823714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554244 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.002 local terms energy: -155.167230 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -557.350291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.350291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.837910 (E_RNA) where: Base-Base interactions energy: -413.659 where: short stacking energy: -158.932 Base-Backbone interact. energy: 3.790 local terms energy: -147.968981 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.229 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -549.428122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.428122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.841185 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.015 local terms energy: -144.766620 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -541.640544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.813532 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.001 local terms energy: -145.913843 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -467.036541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.036541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.583584 (E_RNA) where: Base-Base interactions energy: -371.559 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.375 local terms energy: -124.789341 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 29.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -600.737322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847484 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.435 local terms energy: -159.010345 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.679 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -589.315872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.315872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692462 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.005 local terms energy: -158.788686 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.884 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: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -577.203196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.426646 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.000 local terms energy: -160.918188 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.287 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -590.054112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258436 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.000 local terms energy: -159.637688 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -52.010 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: 356 Temperature: 1.100000 Total energy: -567.652703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.652703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855394 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.043 local terms energy: -150.022936 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -560.498744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.498744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.874341 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.002 local terms energy: -142.346264 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -48.407 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -554.737347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.737347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.065536 (E_RNA) where: Base-Base interactions energy: -407.520 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.295 local terms energy: -147.250480 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -45.875 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -549.892720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084740 (E_RNA) where: Base-Base interactions energy: -403.081 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.001 local terms energy: -147.002727 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -539.655945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.655945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.968544 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.001 local terms energy: -154.273314 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -457.098335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.098335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.010563 (E_RNA) where: Base-Base interactions energy: -366.464 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.053 local terms energy: -118.493798 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 27.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -591.927955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.927955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193520 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.001 local terms energy: -165.106607 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -593.089244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343965 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.001 local terms energy: -162.505611 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -578.913158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.913158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.988391 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.000 local terms energy: -162.542301 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -573.479166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.479166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052938 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.007 local terms energy: -152.370708 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -572.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.564842 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.001 local terms energy: -149.544252 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -559.969698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.969698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533022 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.013 local terms energy: -153.478679 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.627 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -564.667718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934629 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.002 local terms energy: -159.021788 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -546.478785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.478785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069602 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.003 local terms energy: -149.575829 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -530.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666773 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.002 local terms energy: -126.943290 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -46.999 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -463.229762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.229762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.141394 (E_RNA) where: Base-Base interactions energy: -364.367 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.238 local terms energy: -128.535750 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 29.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -589.624263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.881819 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.001 local terms energy: -165.428303 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -585.294450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.294450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.446081 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.008 local terms energy: -156.808976 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -586.122963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203688 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.001 local terms energy: -159.045513 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.714 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -567.240104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622724 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.001 local terms energy: -145.699047 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -565.926730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098724 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.037 local terms energy: -147.194162 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.172 (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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -569.763627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.763627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053496 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.000 local terms energy: -155.671428 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -547.671712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.953282 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.046 local terms energy: -146.682698 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -48.348 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -551.880728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679655 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.001 local terms energy: -149.781752 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -462.433847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.433847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.233442 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -139.027 Base-Backbone interact. energy: -1.015 local terms energy: -132.269651 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 24.800 (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: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -516.726518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.726518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.338485 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.118 local terms energy: -130.708662 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -600.605077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.605077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.743400 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.001 local terms energy: -168.875965 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -582.369393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.369393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.664743 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.049 local terms energy: -158.029384 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -575.536719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.809530 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.001 local terms energy: -155.591799 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.449 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -575.221897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673522 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.011 local terms energy: -159.695234 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -51.299 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -567.764667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.764667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085481 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.012 local terms energy: -150.202570 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -572.360023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.360023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527559 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.576 local terms energy: -152.849628 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.137 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -558.994438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.308536 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.002 local terms energy: -148.456072 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -51.026 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -550.461663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.461663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314015 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.221 local terms energy: -140.173996 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -48.037 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -471.352305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.352305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.182930 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.004 local terms energy: -124.962992 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 22.831 (S_DIST_RNA) chem. 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: -531.059136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.059136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.025173 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.010 local terms energy: -145.509245 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -599.807735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.838403 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.001 local terms energy: -164.254502 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -597.897044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.897044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.989264 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.004 local terms energy: -167.041539 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -588.468178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.468178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565030 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.001 local terms energy: -158.495472 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -582.619409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134811 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.003 local terms energy: -158.633388 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -564.201634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.201634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045997 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.001 local terms energy: -161.562771 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.051 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -560.214707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.331153 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.005 local terms energy: -147.799485 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -48.178 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -544.174670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.174670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.579090 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.042 local terms energy: -135.169557 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -44.304 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -541.312013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.465179 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.042 local terms energy: -152.474856 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -44.784 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: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -538.016423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.016423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.313061 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.043 local terms energy: -131.257084 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -472.363339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.363339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716059 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.002 local terms energy: -135.325668 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 25.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -594.021745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723980 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.001 local terms energy: -169.332423 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -589.002048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085133 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.007 local terms energy: -155.665732 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.977 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -585.394164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601061 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.001 local terms energy: -151.903833 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -577.737607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247405 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -156.986 Base-Backbone interact. energy: 0.105 local terms energy: -164.756297 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.034 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -569.413856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722618 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.002 local terms energy: -148.085203 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -568.435713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.435713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.773896 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.001 local terms energy: -150.136671 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -555.014506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.625384 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.021 local terms energy: -151.046666 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.559 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -553.109629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472741 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.001 local terms energy: -146.790202 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -550.642064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.642064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095230 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.008 local terms energy: -141.841742 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -459.453088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.453088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.141126 (E_RNA) where: Base-Base interactions energy: -349.308 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.326 local terms energy: -138.802920 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 28.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -601.407532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430099 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.000 local terms energy: -169.643908 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -591.097196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209289 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.000 local terms energy: -169.320988 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -579.107987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.107987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232647 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.001 local terms energy: -159.995351 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -579.978927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262450 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.076 local terms energy: -159.885545 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -571.712237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073120 (E_RNA) where: Base-Base interactions energy: -410.778 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.471 local terms energy: -161.027976 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -566.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.522651 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.003 local terms energy: -152.992585 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -559.958575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.212345 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.003 local terms energy: -147.293823 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -548.476062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.476062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196119 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.007 local terms energy: -150.351476 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -51.371 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -547.283890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.531323 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.416 local terms energy: -143.383624 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -479.516276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.516276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826809 (E_RNA) where: Base-Base interactions energy: -368.573 where: short stacking energy: -146.233 Base-Backbone interact. energy: 1.411 local terms energy: -138.664611 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 26.311 (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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -599.984585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115656 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.005 local terms energy: -168.157617 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.294 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -594.430765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528984 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.000 local terms energy: -167.100355 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -578.009249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301546 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.007 local terms energy: -156.955486 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -51.238 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -578.053757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.053757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342012 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -164.327 Base-Backbone interact. energy: 0.678 local terms energy: -154.263020 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.288 (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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -574.183411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.183411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410547 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.000 local terms energy: -165.159476 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -568.626287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.961519 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.133 local terms energy: -144.225565 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -51.315 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -564.297877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851864 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.001 local terms energy: -154.051153 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -555.274582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.274582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860021 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.159 local terms energy: -162.411876 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -48.117 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -541.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523624 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.004 local terms energy: -144.530838 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -480.590040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.590040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.444780 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -142.716 Base-Backbone interact. energy: 2.222 local terms energy: -139.839369 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 27.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -596.352098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.352098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698453 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.281 local terms energy: -161.252907 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.875 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -588.590327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.590327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994378 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.243 local terms energy: -165.576841 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -583.785358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267175 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.002 local terms energy: -170.797628 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -572.251382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.251382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.344504 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.026 local terms energy: -149.149080 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -52.068 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -571.808816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979714 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.010 local terms energy: -151.949265 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.539 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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -572.357569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192271 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.009 local terms energy: -155.758294 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -48.829 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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -553.836659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506967 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.085 local terms energy: -144.919524 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -556.141668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.518557 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.123 local terms energy: -153.006888 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -489.274968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234927 (E_RNA) where: Base-Base interactions energy: -371.850 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.018 local terms energy: -149.482006 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 31.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -525.935686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.935686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.749650 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.001 local terms energy: -147.744389 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.381 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -601.443201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448573 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.000 local terms energy: -160.065171 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -592.959747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.091456 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.006 local terms energy: -163.303972 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -51.207 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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -581.738585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.738585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.087369 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.001 local terms energy: -154.260471 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -580.001669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386630 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.002 local terms energy: -154.500916 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.735 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -561.660094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.660094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231755 (E_RNA) where: Base-Base interactions energy: -407.077 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.010 local terms energy: -155.145206 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -49.105 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -565.466185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.466185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053205 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -146.816533 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -556.963539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180317 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.001 local terms energy: -139.956620 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -565.701330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.701330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438101 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.001 local terms energy: -157.910999 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -493.806215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.806215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.422308 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -144.846 Base-Backbone interact. energy: 0.989 local terms energy: -150.808396 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 29.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -515.817498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.817498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402360 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.003 local terms energy: -131.984896 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -602.214367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493670 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.279 local terms energy: -167.341567 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -595.717218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.927005 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.002 local terms energy: -166.148922 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -590.502859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804109 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.000 local terms energy: -160.486166 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.116 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -574.814691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.814691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976398 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.001 local terms energy: -151.480802 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -563.332566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.614490 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.002 local terms energy: -148.137179 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -562.713016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.283984 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.001 local terms energy: -152.886883 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.959 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: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -554.197421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.197421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.555160 (E_RNA) where: Base-Base interactions energy: -401.431 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.006 local terms energy: -153.118140 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -541.692239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.692239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294813 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.000 local terms energy: -147.307731 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -541.711009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.711009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.389304 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.008 local terms energy: -145.247329 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -458.943846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.943846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153512 (E_RNA) where: Base-Base interactions energy: -359.082 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.341 local terms energy: -130.072129 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 27.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -591.386614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.602364 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.002 local terms energy: -159.767029 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -594.191906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365485 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.001 local terms energy: -171.854392 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -582.426089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594530 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.004 local terms energy: -160.961796 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.973 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -570.971930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296006 (E_RNA) where: Base-Base interactions energy: -424.510 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.004 local terms energy: -146.782213 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.528 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -581.705419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.705419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939930 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.240 local terms energy: -159.316872 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -52.726 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -572.092250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.092250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.597896 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.002 local terms energy: -153.537159 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -546.506919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.181027 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.016 local terms energy: -136.528944 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.674 (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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -537.717234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.717234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.169912 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.003 local terms energy: -134.107731 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.463 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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -544.623889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.248798 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.012 local terms energy: -149.751374 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.677 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -458.715283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.715283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.484800 (E_RNA) where: Base-Base interactions energy: -353.693 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.161 local terms energy: -128.630326 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 23.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -601.663332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.663332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.789988 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.001 local terms energy: -166.840641 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -580.610122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630610 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.239 local terms energy: -158.370946 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.182 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -589.692967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.982739 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.001 local terms energy: -162.295464 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.002 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.095709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.336803 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.000 local terms energy: -166.384821 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 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: -563.294893 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.000 local terms energy: -152.123920 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -568.137372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.137372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.750621 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.001 local terms energy: -159.798870 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -540.244744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.244744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.595688 (E_RNA) where: Base-Base interactions energy: -399.465 where: short stacking energy: -149.168 Base-Backbone interact. energy: 0.213 local terms energy: -141.506592 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -542.681246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.681246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572167 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.004 local terms energy: -142.195722 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -474.618875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.618875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.767314 (E_RNA) where: Base-Base interactions energy: -360.783 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.004 local terms energy: -136.979698 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 23.148 (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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -528.181928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.706054 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.022 local terms energy: -128.142821 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -595.627691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781176 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.001 local terms energy: -160.789589 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -586.058554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.058554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.211553 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.000 local terms energy: -162.982304 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -576.972335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368339 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.006 local terms energy: -156.869546 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -565.721170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076165 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.001 local terms energy: -155.133418 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -49.302 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -577.433287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593096 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.007 local terms energy: -153.518598 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -563.422913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.422913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.746884 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.026 local terms energy: -152.198375 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -552.385446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558982 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.008 local terms energy: -141.079000 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -538.029970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.029970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.243286 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.022 local terms energy: -144.946300 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -483.055804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.055804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.135822 (E_RNA) where: Base-Base interactions energy: -355.318 where: short stacking energy: -139.321 Base-Backbone interact. energy: -0.001 local terms energy: -148.817089 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 21.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -555.222265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661224 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.002 local terms energy: -146.669150 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -598.725539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.725539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938696 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.001 local terms energy: -166.832242 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -589.861735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.861735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097971 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.001 local terms energy: -160.391241 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -576.689088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.390585 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.003 local terms energy: -157.807691 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.907 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: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -578.625004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690636 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.000 local terms energy: -155.537181 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -574.597512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.597512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988545 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.239 local terms energy: -156.919502 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -50.710 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -571.370825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571466 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.003 local terms energy: -154.876882 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -552.645075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102295 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.006 local terms energy: -146.062378 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -554.178189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.178189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883026 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.075990 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -546.175145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.175145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395680 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.002 local terms energy: -145.369167 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -479.821944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.821944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.387964 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -134.913 Base-Backbone interact. energy: 0.470 local terms energy: -139.078655 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 23.566 (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: 371 Temperature: 0.900000 Total energy: -599.087045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.087045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.281208 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.003 local terms energy: -167.874340 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.933 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -591.203337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.203337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606149 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.001 local terms energy: -169.457050 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -580.830646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.830646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.180282 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.001 local terms energy: -161.187338 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -574.858209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192812 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.042 local terms energy: -155.293404 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.006 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: 371 Temperature: 1.100000 Total energy: -567.546212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675743 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.001 local terms energy: -149.719496 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -568.765385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.765385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.027657 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.041 local terms energy: -155.273259 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -49.114 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -552.310974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.310974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.450688 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.381 local terms energy: -138.540973 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -50.351 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -543.722434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.722434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.043363 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.043 local terms energy: -143.756000 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.060 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -538.468946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.822632 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.008 local terms energy: -133.865607 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -455.341799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.341799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.759518 (E_RNA) where: Base-Base interactions energy: -356.345 where: short stacking energy: -130.923 Base-Backbone interact. energy: -0.011 local terms energy: -122.403793 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 23.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.126704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.126704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.197195 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.002 local terms energy: -166.390109 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -588.142231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472066 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.013 local terms energy: -159.825295 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -50.835 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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -573.929315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887289 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.003 local terms energy: -158.984833 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -588.415823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.995340 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -162.112987 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -580.439093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.466751 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.002 local terms energy: -154.025265 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.643 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -562.382480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917208 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.001 local terms energy: -148.049935 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -547.205229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.205229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380564 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.056 local terms energy: -137.281804 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -47.627 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -539.923427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.923427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.695610 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.477 local terms energy: -155.043817 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -461.425677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.425677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.490126 (E_RNA) where: Base-Base interactions energy: -342.650 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.070 local terms energy: -145.769854 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 27.064 (S_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: 372 Temperature: 1.350000 Total energy: -537.173179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.173179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.853513 (E_RNA) where: Base-Base interactions energy: -390.827 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.086 local terms energy: -146.940520 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -591.210384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.210384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435173 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.001 local terms energy: -167.229572 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -592.243964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.243964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380696 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.002 local terms energy: -164.107698 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -586.268974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.725490 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.000 local terms energy: -167.320230 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -575.858863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.858863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.169940 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.001 local terms energy: -157.202663 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -50.443 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: 373 Temperature: 1.100000 Total energy: -579.548959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880854 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.065 local terms energy: -154.570999 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.654 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -569.383344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008285 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.046 local terms energy: -155.088933 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -561.954258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.245783 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.001 local terms energy: -143.893983 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.448 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -536.582489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.582489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165552 (E_RNA) where: Base-Base interactions energy: -386.894 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.363 local terms energy: -150.101982 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -481.356185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.356185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.027952 (E_RNA) where: Base-Base interactions energy: -361.681 where: short stacking energy: -142.180 Base-Backbone interact. energy: 1.249 local terms energy: -147.506311 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 24.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -538.406889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.406889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.241235 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.014 local terms energy: -142.316381 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -601.557091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000750 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.002 local terms energy: -163.860244 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.259 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -598.286983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329186 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.313 local terms energy: -166.432633 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -50.392 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -586.050866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244015 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.000 local terms energy: -161.393506 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.717 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -578.438105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.438105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571285 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.001 local terms energy: -152.838221 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -561.387196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.387196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662039 (E_RNA) where: Base-Base interactions energy: -419.110 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.289 local terms energy: -142.262544 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.105 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -571.694450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.694450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.152808 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.001 local terms energy: -151.014952 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -551.730292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903308 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.416 local terms energy: -141.230113 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -50.037 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: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -548.337703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.337703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740928 (E_RNA) where: Base-Base interactions energy: -409.101 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.009 local terms energy: -139.630989 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -49.126 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: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -538.876460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.876460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361908 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.002 local terms energy: -150.095701 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -47.886 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -470.806510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.806510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.305335 (E_RNA) where: Base-Base interactions energy: -351.457 where: short stacking energy: -140.345 Base-Backbone interact. energy: 0.745 local terms energy: -145.592937 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 25.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -595.183862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.183862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578253 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.004 local terms energy: -165.874563 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.334 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -599.789833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.789833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.071486 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.001 local terms energy: -170.168828 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -583.080012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.080012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122673 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.008 local terms energy: -160.237133 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.954 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: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -574.800316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.800316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.125748 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.008 local terms energy: -147.738778 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -47.010 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -568.408096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.834682 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.002 local terms energy: -151.198450 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.918 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -557.448088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.448088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822872 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.000 local terms energy: -148.795447 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -47.990 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: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -541.274179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.274179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.703804 (E_RNA) where: Base-Base interactions energy: -398.048 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.008 local terms energy: -143.647573 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -557.798970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550405 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.246 local terms energy: -154.944643 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -527.831189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.831189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.474741 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.014 local terms energy: -138.478344 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -47.787 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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -470.976644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.976644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.355030 (E_RNA) where: Base-Base interactions energy: -359.140 where: short stacking energy: -140.122 Base-Backbone interact. energy: -0.002 local terms energy: -132.212464 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 20.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -598.005640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104399 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.000 local terms energy: -165.178316 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.928 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: 376 Temperature: 0.950000 Total energy: -603.757100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.757100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943227 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.001 local terms energy: -167.917815 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.737 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -584.789046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.864229 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.009 local terms energy: -158.596984 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -573.858042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.858042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.244441 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.000 local terms energy: -158.631743 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -576.833263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389819 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.011 local terms energy: -165.321277 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -560.313519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.313519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506241 (E_RNA) where: Base-Base interactions energy: -410.044 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.004 local terms energy: -150.458677 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.077 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: 376 Temperature: 1.200000 Total energy: -555.337642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.337642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.486492 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.003 local terms energy: -141.631764 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -541.035915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662431 (E_RNA) where: Base-Base interactions energy: -392.737 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.061 local terms energy: -148.864657 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.716 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -540.082843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.407977 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.061 local terms energy: -145.826441 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -484.022916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.022916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.981875 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.147 local terms energy: -128.484011 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 20.959 (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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -603.434541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.434541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676415 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.238 local terms energy: -168.347575 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -595.213298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.213298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344438 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.015 local terms energy: -167.015711 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -595.305509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.305509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424918 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.001 local terms energy: -168.241529 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -565.560534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.560534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.140782 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.022 local terms energy: -145.989579 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -572.646510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.646510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.046319 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.000 local terms energy: -154.039868 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -573.589065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145939 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.000 local terms energy: -153.582828 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -555.094487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.094487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439654 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.006 local terms energy: -145.428890 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -47.092 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -557.365220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.702242 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.000 local terms energy: -147.688378 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -44.972 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: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -531.672362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.672362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.159383 (E_RNA) where: Base-Base interactions energy: -398.327 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.260 local terms energy: -133.572656 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -483.356110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.356110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845450 (E_RNA) where: Base-Base interactions energy: -363.496 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.006 local terms energy: -142.343816 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 22.489 (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: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -604.918476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.918476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934906 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.041 local terms energy: -171.376844 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -51.786 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -592.376209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533631 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.003 local terms energy: -164.316509 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -52.145 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -572.563736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917156 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.007 local terms energy: -157.917950 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -579.792101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.792101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.092888 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -160.627 Base-Backbone interact. energy: 0.830 local terms energy: -158.370782 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -578.194605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.194605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445859 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.001 local terms energy: -162.011009 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -569.806894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.454746 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.000 local terms energy: -145.917157 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -553.756112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.756112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531690 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.043 local terms energy: -142.707292 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -533.887844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056783 (E_RNA) where: Base-Base interactions energy: -390.700 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.003 local terms energy: -145.266517 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -489.259895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.994826 (E_RNA) where: Base-Base interactions energy: -373.515 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.002 local terms energy: -140.478557 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 24.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -512.510464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.510464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459481 (E_RNA) where: Base-Base interactions energy: -372.241 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.584 local terms energy: -141.634784 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -592.772246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110953 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.000 local terms energy: -156.541609 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -593.313934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331661 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.361 local terms energy: -161.657648 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -571.225997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.806421 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.159 local terms energy: -154.504160 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -585.234175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586744 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.001 local terms energy: -163.244348 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -564.751190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.751190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892318 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.000 local terms energy: -146.046396 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.302 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: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -568.130294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.421180 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.007 local terms energy: -150.439110 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -556.859820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445964 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.042 local terms energy: -147.919462 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.233 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -539.006339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.289141 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.001 local terms energy: -147.772414 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -483.621532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.621532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270515 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.002 local terms energy: -138.241350 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 27.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -509.317397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.317397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.016668 (E_RNA) where: Base-Base interactions energy: -388.691 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.005 local terms energy: -121.321123 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -43.371 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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -601.796072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.796072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959229 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.001 local terms energy: -161.684453 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -592.097126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.343021 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.894511 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -586.550927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812283 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.000 local terms energy: -162.335384 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -567.667462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.667462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862831 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.268 local terms energy: -152.870574 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -573.290891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.650415 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.016 local terms energy: -153.196857 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.212 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -568.893666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137302 (E_RNA) where: Base-Base interactions energy: -423.098 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.001 local terms energy: -146.038499 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -539.430006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.430006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.887243 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.001 local terms energy: -146.715451 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -550.118542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.118542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145221 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.003 local terms energy: -144.690707 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -532.488193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.488193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.766660 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -149.581 Base-Backbone interact. energy: 0.691 local terms energy: -124.941206 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -45.627 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -477.099764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.099764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.963391 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.001 local terms energy: -132.553783 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 26.864 (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: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -595.786121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.978439 (E_RNA) where: Base-Base interactions energy: -435.226 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.123 local terms energy: -160.629576 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.944 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: 381 Temperature: 0.950000 Total energy: -591.839912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150805 (E_RNA) where: Base-Base interactions energy: -424.624 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.003 local terms energy: -167.524275 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.229472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.719284 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.000 local terms energy: -161.111300 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -581.754963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206650 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.001 local terms energy: -163.133103 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -548.607722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302040 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.077 local terms energy: -142.326901 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -569.909911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.116930 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.001 local terms energy: -151.987430 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -47.825 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -561.018597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.018597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138707 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.041 local terms energy: -149.991660 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -550.415634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.415634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.908526 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.002 local terms energy: -148.373359 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.353 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: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -540.020068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.020068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531660 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.002 local terms energy: -138.303596 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -435.648407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.648407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.023433 (E_RNA) where: Base-Base interactions energy: -337.487 where: short stacking energy: -126.544 Base-Backbone interact. energy: 1.231 local terms energy: -126.767660 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 27.375 (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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -598.592844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807380 (E_RNA) where: Base-Base interactions energy: -436.402 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.003 local terms energy: -162.402300 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.916 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: 382 Temperature: 0.950000 Total energy: -590.858418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865466 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.575 local terms energy: -154.426027 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -579.987428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.987428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271941 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.018 local terms energy: -156.686915 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -48.704 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -576.540421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.837472 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.238 local terms energy: -146.465649 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -558.410121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875554 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.452 local terms energy: -146.783523 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -42.704 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -572.125955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496554 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.001 local terms energy: -153.318629 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -558.247527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.247527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.600767 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.008 local terms energy: -152.789554 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.483 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -560.594481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163975 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.001 local terms energy: -159.438630 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.173 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: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -524.198804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.198804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.772553 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.002 local terms energy: -128.474770 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -458.041846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.041846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.420468 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -135.113 Base-Backbone interact. energy: -0.392 local terms energy: -124.152461 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 25.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -599.798778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885765 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.001 local terms energy: -164.843593 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -50.217 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: 383 Temperature: 0.950000 Total energy: -591.356882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.356882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.564069 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -166.529811 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -583.659703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.061600 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.001 local terms energy: -163.569689 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -579.408181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.408181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620143 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.003 local terms energy: -160.875574 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -556.620697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004793 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.314 local terms energy: -145.027407 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -559.066949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.066949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322715 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.007 local terms energy: -132.561194 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -550.831533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.831533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.318006 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.026 local terms energy: -133.801502 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -530.251261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449042 (E_RNA) where: Base-Base interactions energy: -387.902 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.003 local terms energy: -143.572453 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -545.920574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.920574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.282664 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.003 local terms energy: -138.139354 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.327 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: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -472.696600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.696600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.883706 (E_RNA) where: Base-Base interactions energy: -367.291 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.016 local terms energy: -130.689299 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 25.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -597.818308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.964491 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.001 local terms energy: -162.964887 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.907 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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -591.345173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584195 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.004 local terms energy: -164.580277 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -589.880923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044651 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.003 local terms energy: -159.468459 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -584.001238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.001238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081763 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.159 local terms energy: -162.443161 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.638 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -572.529904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602268 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.248 local terms energy: -160.455316 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -548.641117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395612 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.090 local terms energy: -149.876890 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -549.576249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.854616 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.001 local terms energy: -145.241844 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.081 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: 384 Temperature: 1.250000 Total energy: -526.855173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.855173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.620658 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.012 local terms energy: -136.538708 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -540.696027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.086918 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.006 local terms energy: -132.151484 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -473.760523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.760523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.268591 (E_RNA) where: Base-Base interactions energy: -357.976 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.151 local terms energy: -143.141787 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 27.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.430373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.430373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566926 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.003 local terms energy: -166.136606 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -586.371598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.371598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.547003 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.577 local terms energy: -158.848922 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -50.364 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -585.764057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785386 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.001 local terms energy: -164.508485 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -45.700 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -576.697892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149909 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.000 local terms energy: -155.662721 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.974 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -569.660726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.893141 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.011 local terms energy: -156.283428 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.416 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: 385 Temperature: 1.150000 Total energy: -549.604426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.767560 (E_RNA) where: Base-Base interactions energy: -406.923 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.307 local terms energy: -143.537580 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -558.422968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.457847 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -149.019 Base-Backbone interact. energy: 0.127 local terms energy: -151.240577 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -544.604382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.604382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227531 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -157.699 Base-Backbone interact. energy: 0.727 local terms energy: -140.351625 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -539.225364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.690049 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.008 local terms energy: -140.758069 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -451.160768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.160768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945058 (E_RNA) where: Base-Base interactions energy: -355.603 where: short stacking energy: -139.427 Base-Backbone interact. energy: -0.001 local terms energy: -122.341189 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 26.784 (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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -600.281953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.281953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.538875 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.290 local terms energy: -170.750837 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.631 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: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -585.062345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.062345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.399247 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.002 local terms energy: -158.761054 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.438 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -580.888572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.888572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627367 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.008 local terms energy: -165.750097 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -580.216885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.670231 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.281 local terms energy: -165.471622 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -565.835093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222644 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.002 local terms energy: -155.557187 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -586.947008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177319 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.042 local terms energy: -161.624673 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -549.817111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.229306 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.002 local terms energy: -144.699510 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -551.204640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.204640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.394053 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.015 local terms energy: -142.463818 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -549.102105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.102105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.874232 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.622 local terms energy: -150.014816 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.255 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: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -472.579258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.579258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.664925 (E_RNA) where: Base-Base interactions energy: -376.402 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.004 local terms energy: -122.258939 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 26.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -599.040392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257469 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.001 local terms energy: -166.499107 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -50.329 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -593.629647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.893351 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.000 local terms energy: -160.605965 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -586.252720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450479 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.001 local terms energy: -167.724044 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -579.099314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.099314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.701896 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.001 local terms energy: -152.596219 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -578.805982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.805982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.980375 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.006 local terms energy: -159.459477 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -51.125 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -568.955420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222857 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.006 local terms energy: -153.254615 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -555.234888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594649 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.000 local terms energy: -140.534429 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -46.684 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: 387 Temperature: 1.250000 Total energy: -557.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257530 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.002 local terms energy: -148.023716 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -541.505697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964331 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -146.183 Base-Backbone interact. energy: -0.011 local terms energy: -139.887359 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -471.351785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.351785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.623411 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.041 local terms energy: -135.461965 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 22.272 (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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -594.718998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931482 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.001 local terms energy: -165.893570 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -579.895604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981720 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.004 local terms energy: -166.992141 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -591.918176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209970 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.004 local terms energy: -167.145667 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -52.832 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -579.979535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252184 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.175 local terms energy: -159.219010 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -578.894459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.200336 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.001 local terms energy: -163.030039 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -569.168256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.168256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.597021 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.000 local terms energy: -157.643933 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -50.150 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -555.723093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.882241 (E_RNA) where: Base-Base interactions energy: -405.791 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.024 local terms energy: -150.066862 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -552.355347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.750811 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.014 local terms energy: -149.276855 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -47.453 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: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -547.490329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172872 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.173 local terms energy: -148.779420 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -48.558 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -468.555294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.555294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.807824 (E_RNA) where: Base-Base interactions energy: -364.896 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.080 local terms energy: -130.969759 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 27.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -598.574912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.768249 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.001 local terms energy: -157.605705 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -594.324957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.324957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511865 (E_RNA) where: Base-Base interactions energy: -433.920 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.001 local terms energy: -161.720975 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -584.008746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.008746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157500 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.006 local terms energy: -150.676516 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.483 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -588.816366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.903324 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.043 local terms energy: -164.762309 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -569.230494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.230494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566473 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.002 local terms energy: -151.897627 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -46.922 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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -563.452351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994095 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.003 local terms energy: -152.445104 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -558.186377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669957 (E_RNA) where: Base-Base interactions energy: -408.055 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.002 local terms energy: -150.612446 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -536.411779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.411779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.592827 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.006 local terms energy: -130.131559 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -536.286184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.068571 (E_RNA) where: Base-Base interactions energy: -397.716 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.723 local terms energy: -138.629060 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -473.512862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.512862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.753019 (E_RNA) where: Base-Base interactions energy: -363.890 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.188 local terms energy: -130.528199 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 18.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -593.104879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722899 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.001 local terms energy: -165.262378 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -51.918 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: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -592.969223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115445 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.001 local terms energy: -159.081919 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.237 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -577.714595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872302 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.056 local terms energy: -150.907946 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.106 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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -590.586820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.911132 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.010 local terms energy: -157.341870 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.505 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -579.494367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916063 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.002 local terms energy: -155.202520 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -569.043529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.422211 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.001 local terms energy: -147.616588 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -560.210075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775965 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.000 local terms energy: -146.483099 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -543.106813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.106813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.287387 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.006 local terms energy: -135.702214 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -538.876406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.876406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.415708 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.025 local terms energy: -142.764027 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -455.167709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.167709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.962835 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.031 local terms energy: -139.249558 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 18.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -587.552457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775551 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.005 local terms energy: -160.122356 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -48.392 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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -591.644492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974589 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.000 local terms energy: -163.973029 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.342 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: 391 Temperature: 1.000000 Total energy: -578.318056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406780 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.001 local terms energy: -158.535321 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -578.041615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.644475 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.001 local terms energy: -160.801461 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.396 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -566.020967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455152 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.038 local terms energy: -152.547195 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -563.933128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.933128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.649310 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -159.860 Base-Backbone interact. energy: 0.088 local terms energy: -147.276792 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -551.614839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.614839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895100 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.290 local terms energy: -156.524676 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -551.115757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445091 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.577 local terms energy: -141.125836 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -524.210571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.210571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.358694 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.002 local terms energy: -127.438693 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -45.970 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -450.955797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.955797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.871061 (E_RNA) where: Base-Base interactions energy: -339.370 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.005 local terms energy: -134.495967 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 22.915 (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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -598.303228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.303228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381326 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.000 local terms energy: -162.153611 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -581.137648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.137648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.465200 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.160 local terms energy: -156.903476 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -46.463 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: 392 Temperature: 1.000000 Total energy: -571.361305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635675 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.004 local terms energy: -157.825316 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.294 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -592.167044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.641553 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.004 local terms energy: -163.512102 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -573.757579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958149 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.001 local terms energy: -155.952299 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.928 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -571.907815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.907815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.129289 (E_RNA) where: Base-Base interactions energy: -416.006 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.001 local terms energy: -156.122137 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -554.942907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058186 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.001 local terms energy: -157.372231 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -548.405534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.405534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573909 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.001 local terms energy: -140.413273 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -49.303 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -536.364978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.364978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.865559 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.005 local terms energy: -128.944068 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -429.190128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.190128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.029588 (E_RNA) where: Base-Base interactions energy: -338.504 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.459 local terms energy: -117.067079 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 26.839 (S_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: 393 Temperature: 0.900000 Total energy: -601.845625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160636 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.002 local terms energy: -168.265451 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -53.119 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -584.496546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.496546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531880 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.040 local terms energy: -164.020376 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -567.965723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.965723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333692 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -154.424 Base-Backbone interact. energy: 0.765 local terms energy: -153.621488 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -583.737677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.737677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878048 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.001 local terms energy: -155.003772 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -572.743155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.743155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.148418 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.002 local terms energy: -152.485275 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -561.899302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.191577 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.292 local terms energy: -148.924500 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -564.249427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.249427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.373001 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.001 local terms energy: -155.552587 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.253 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -547.823560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334489 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.005 local terms energy: -133.816604 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -540.047038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.047038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.254887 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.000 local terms energy: -144.470412 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -439.216050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.216050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.365424 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.008 local terms energy: -121.115591 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 21.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -598.205825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332398 (E_RNA) where: Base-Base interactions energy: -428.511 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.001 local terms energy: -169.820262 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -592.132807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.132807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.424743 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.011 local terms energy: -160.829448 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -587.752324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.247879 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.001 local terms energy: -166.533346 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.342 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: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -583.654859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102545 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.007 local terms energy: -163.904532 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -560.747229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916530 (E_RNA) where: Base-Base interactions energy: -405.265 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.171 local terms energy: -155.480453 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -50.388 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -564.369578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908128 (E_RNA) where: Base-Base interactions energy: -413.187 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.001 local terms energy: -153.448456 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -560.568010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.568010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827944 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.003 local terms energy: -146.331553 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -52.515 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -565.953278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536249 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.000 local terms energy: -156.446202 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -48.345 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -534.163989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.163989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.906258 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.293 local terms energy: -145.247434 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -438.455047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.455047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.769153 (E_RNA) where: Base-Base interactions energy: -346.936 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.012 local terms energy: -115.820984 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 24.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -592.672115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.672115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716044 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.280 local terms energy: -157.727473 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -586.582881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.582881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809824 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.003 local terms energy: -161.175393 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.714 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -590.903925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.903925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232452 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.001 local terms energy: -161.426998 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -571.090283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.090283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195595 (E_RNA) where: Base-Base interactions energy: -415.430 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.764812 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -51.317 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: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -575.310134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582424 (E_RNA) where: Base-Base interactions energy: -422.097 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.012 local terms energy: -154.371606 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.272 (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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -551.044233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.044233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272197 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -151.186 Base-Backbone interact. energy: 0.399 local terms energy: -143.077432 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -45.351 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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -551.384158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.384158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.616147 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.004 local terms energy: -140.670130 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -549.945397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448134 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.576 local terms energy: -143.283412 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -543.890495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.890495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.357205 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -150.682 Base-Backbone interact. energy: 0.466 local terms energy: -139.473414 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -466.383420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.383420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.373015 (E_RNA) where: Base-Base interactions energy: -362.488 where: short stacking energy: -143.829 Base-Backbone interact. energy: 0.864 local terms energy: -130.801252 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 25.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -602.898849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.898849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012309 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.001 local terms energy: -165.670488 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -586.272656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494914 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.001 local terms energy: -156.741991 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -590.332880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.332880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470246 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.043 local terms energy: -158.399105 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -48.984 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -575.328198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377433 (E_RNA) where: Base-Base interactions energy: -423.685 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.002 local terms energy: -151.690365 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -559.966897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253596 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.001 local terms energy: -145.218244 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -562.639429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.639429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.811327 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.046 local terms energy: -157.920481 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -555.045993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.045993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482360 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.089 local terms energy: -146.623246 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -49.581 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: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -551.000877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586159 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.422 local terms energy: -149.266565 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -47.758 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -467.433552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.433552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.851935 (E_RNA) where: Base-Base interactions energy: -364.024 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.011 local terms energy: -129.817030 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 26.418 (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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -521.453149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.453149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138069 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.005 local terms energy: -138.157380 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -596.529855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.529855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.638578 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.294 local terms energy: -171.453558 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -584.253290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.466198 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.249 local terms energy: -160.098664 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -569.484132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663302 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.005 local terms energy: -149.013696 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -576.438994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.641146 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.002 local terms energy: -156.737847 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.113 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: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -583.253023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396982 (E_RNA) where: Base-Base interactions energy: -419.301 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.002 local terms energy: -164.093413 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -49.104 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -550.077435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.077435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.596250 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.026 local terms energy: -140.098700 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -550.693122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.693122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923645 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.002 local terms energy: -142.795645 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -563.691795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.691795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983251 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.003 local terms energy: -145.785480 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -483.996741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.996741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168530 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.002 local terms energy: -141.554950 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 28.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -549.090326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497659 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.001 local terms energy: -139.080695 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -599.714826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096296 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.246 local terms energy: -173.407957 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -585.349752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.349752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460667 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.007 local terms energy: -162.920807 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -51.309 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -580.856195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.856195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.280905 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.000 local terms energy: -156.774867 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -575.275810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.275810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749226 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.608 local terms energy: -160.662474 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.346 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -576.310833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.310833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618580 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.002 local terms energy: -160.367462 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -543.880423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.074821 (E_RNA) where: Base-Base interactions energy: -409.971 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.002 local terms energy: -137.229460 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -561.080029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462453 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.504096 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -50.090 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: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -543.370535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.370535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.172350 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.018 local terms energy: -145.910993 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -536.503213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.503213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947204 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.007 local terms energy: -130.401658 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -45.940 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -466.403585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.403585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.481755 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.005 local terms energy: -111.247305 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 28.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -601.431512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454646 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.004 local terms energy: -169.938368 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -51.328 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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -587.600082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003870 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -163.140 Base-Backbone interact. energy: 0.609 local terms energy: -161.265443 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -582.097651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.097651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.341773 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.000 local terms energy: -162.144212 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.291 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -587.674556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.674556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.072648 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.246 local terms energy: -159.728402 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.999 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: 399 Temperature: 1.100000 Total energy: -572.614422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.849786 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.000 local terms energy: -154.332256 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -51.227 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -565.005160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192090 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.128 local terms energy: -144.572133 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -556.841692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.841692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958782 (E_RNA) where: Base-Base interactions energy: -412.042 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.122 local terms energy: -146.385621 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -561.293309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628979 (E_RNA) where: Base-Base interactions energy: -413.445 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.001 local terms energy: -148.183869 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.224 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -538.303611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.796176 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -141.963 Base-Backbone interact. energy: 0.980 local terms energy: -145.492490 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.303 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -432.769075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.769075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.589883 (E_RNA) where: Base-Base interactions energy: -340.155 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.033 local terms energy: -116.401609 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 23.821 (S_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: 400 Temperature: 0.900000 Total energy: -606.314516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.460763 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.000 local terms energy: -170.074551 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -590.804944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373429 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.001 local terms energy: -165.032609 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -589.628301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709358 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.001 local terms energy: -164.662726 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.570 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -579.955464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198514 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.014 local terms energy: -158.109916 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -49.483 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -567.327454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.327454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708343 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.001 local terms energy: -154.024011 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -559.786422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.786422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105092 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.206 local terms energy: -148.056426 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -565.096965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683442 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.005 local terms energy: -156.353132 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.244 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -552.272431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420123 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.126 local terms energy: -144.324479 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.822 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -532.284787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.659217 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.004 local terms energy: -130.570311 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -448.730347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.730347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.692146 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.006 local terms energy: -122.615625 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 24.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -597.834505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.834505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001550 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.004 local terms energy: -166.315218 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.875 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -588.760658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.121306 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.004 local terms energy: -166.383124 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -51.041 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -580.535538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481203 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.246 local terms energy: -155.936744 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.425 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -571.710922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067353 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.000 local terms energy: -156.439611 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -50.560 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: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -576.554238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.981519 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.003 local terms energy: -162.171428 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -575.197301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611922 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.015 local terms energy: -157.994683 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.624 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: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -554.680734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.680734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.174952 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.028 local terms energy: -145.565417 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -545.044301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.044301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445884 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.122 local terms energy: -138.477228 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -529.294047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.294047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.020194 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.004 local terms energy: -126.537362 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -468.054674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.054674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815999 (E_RNA) where: Base-Base interactions energy: -359.197 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.227 local terms energy: -130.391852 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 21.761 (S_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: 402 Temperature: 0.900000 Total energy: -602.113485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.113485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654632 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.000 local terms energy: -169.032657 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -589.955850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158555 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.001 local terms energy: -166.672262 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -578.079555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298878 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.002 local terms energy: -147.466190 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -570.133023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.133023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.675944 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.123 local terms energy: -156.423934 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -568.010813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694584 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.005 local terms energy: -152.193298 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.786 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -571.226957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642914 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.242 local terms energy: -154.376459 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -551.171325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.171325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.518927 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.024 local terms energy: -140.113266 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -547.964821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.964821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.380702 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.001 local terms energy: -136.893130 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -536.090657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.090657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.448643 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.007 local terms energy: -141.097664 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -46.754 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -454.960612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.960612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.925760 (E_RNA) where: Base-Base interactions energy: -358.249 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.305 local terms energy: -123.371325 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 26.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -598.538768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594222 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.001 local terms energy: -167.466225 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -50.586 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -593.684640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944363 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.000 local terms energy: -165.564362 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.210 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: 403 Temperature: 1.000000 Total energy: -588.970849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155935 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.000 local terms energy: -161.249703 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -587.334904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741843 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.083 local terms energy: -160.233732 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -585.645547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.645547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820464 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.003 local terms energy: -158.248878 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -555.357584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.498790 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.170 local terms energy: -147.134056 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -49.240 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -554.984755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405306 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.003 local terms energy: -149.652057 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -543.361516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713867 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.001 local terms energy: -142.445303 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -49.554 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -538.263365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.263365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408620 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.002 local terms energy: -137.508921 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -454.628381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.628381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.974751 (E_RNA) where: Base-Base interactions energy: -344.609 where: short stacking energy: -133.647 Base-Backbone interact. energy: 1.215 local terms energy: -136.581202 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 25.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -599.280442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902385 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.002 local terms energy: -171.159096 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -595.643975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794155 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.003 local terms energy: -168.233500 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -576.529985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.833018 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.004 local terms energy: -160.343779 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -577.172591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.466023 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.041 local terms energy: -150.980186 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -567.449624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.449624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.635156 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.014 local terms energy: -147.559256 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -44.720 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: 404 Temperature: 1.150000 Total energy: -562.707294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.996832 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.004 local terms energy: -145.018619 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -48.557 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -562.405028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863888 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.002 local terms energy: -147.256316 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -550.967401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418211 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.001 local terms energy: -150.561032 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -491.190044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.190044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.720447 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.004 local terms energy: -148.435248 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 26.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -521.225582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.225582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.091282 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.002 local terms energy: -130.156104 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -599.623981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.880503 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.001 local terms energy: -170.112647 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -582.628002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761617 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.002 local terms energy: -155.785006 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -585.045850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186239 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.001 local terms energy: -162.735220 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -573.280498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.280498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.671956 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.044 local terms energy: -153.230882 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -583.699470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909281 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.000 local terms energy: -159.015184 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.803 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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -572.428838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.428838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895479 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.001 local terms energy: -154.840659 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.147 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -550.405974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.405974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.070717 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -161.182 Base-Backbone interact. energy: 0.130 local terms energy: -141.772042 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -551.362758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.362758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.806027 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.037 local terms energy: -142.408499 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -431.266296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.266296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.218912 (E_RNA) where: Base-Base interactions energy: -325.331 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.199 local terms energy: -130.689657 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 24.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -513.149170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.149170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.931764 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.064 local terms energy: -129.808491 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -45.343 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: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -595.978929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207265 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -167.259798 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -592.587945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.587945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716431 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.002 local terms energy: -159.909822 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.530 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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -590.683674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951209 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.001 local terms energy: -165.414344 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -581.775017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410280 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -163.104 Base-Backbone interact. energy: 0.158 local terms energy: -163.568849 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -577.171690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320540 (E_RNA) where: Base-Base interactions energy: -423.901 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.013 local terms energy: -153.932113 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -561.664153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901545 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.010 local terms energy: -149.290130 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -560.546175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.546175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125681 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.043 local terms energy: -142.021320 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -48.180 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -561.354924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.354924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631933 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.001 local terms energy: -150.076484 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -522.715762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.715762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172118 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.009 local terms energy: -132.339917 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -448.954827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.954827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.999350 (E_RNA) where: Base-Base interactions energy: -348.092 where: short stacking energy: -140.227 Base-Backbone interact. energy: -0.004 local terms energy: -128.902709 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 28.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -598.421293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913523 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.002 local terms energy: -160.227307 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.185 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: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -593.279260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.279260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551644 (E_RNA) where: Base-Base interactions energy: -442.419 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.001 local terms energy: -151.131825 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -582.329868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.329868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725573 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.000 local terms energy: -159.344819 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -584.078522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406736 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.019 local terms energy: -158.061583 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764872 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.001 local terms energy: -155.848251 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -561.844461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.844461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.185905 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.001 local terms energy: -143.809595 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -49.599 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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -554.741076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.741076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.185224 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.001 local terms energy: -157.717054 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.578 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: 407 Temperature: 1.250000 Total energy: -558.205886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765484 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.001 local terms energy: -145.380105 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -557.801044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297205 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.000 local terms energy: -154.668064 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -469.457417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.457417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.043926 (E_RNA) where: Base-Base interactions energy: -366.068 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.003 local terms energy: -127.973110 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 24.587 (S_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: 408 Temperature: 0.900000 Total energy: -598.498706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.498706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.567078 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -168.849901 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -603.695105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.695105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924195 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.003 local terms energy: -169.196816 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -586.076464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.488902 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.001 local terms energy: -166.228354 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -578.713784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.713784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881201 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -159.475 Base-Backbone interact. energy: 1.458 local terms energy: -160.944450 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -575.361591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.361591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100207 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.011 local terms energy: -158.432382 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.357 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -574.142813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.544188 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.001 local terms energy: -160.763415 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -47.625 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -562.613495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176658 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.004 local terms energy: -152.351507 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -48.495 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -547.902035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.902035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.209011 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.006 local terms energy: -143.855425 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -546.696332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190485 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.004 local terms energy: -153.020206 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -454.546899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.546899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.666402 (E_RNA) where: Base-Base interactions energy: -356.640 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.217 local terms energy: -126.810368 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -8.487 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 29.120 (S_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: 409 Temperature: 0.900000 Total energy: -592.251242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.491069 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.001 local terms energy: -157.154431 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -600.138860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389973 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.001 local terms energy: -160.506470 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -590.379344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.484831 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.001 local terms energy: -161.475606 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -580.635570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.918154 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.020 local terms energy: -162.468394 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -566.931270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.931270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289608 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.001 local terms energy: -155.966795 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -564.503049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.212713 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.001 local terms energy: -154.007253 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -553.789765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.789765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103801 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.005 local terms energy: -148.578752 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -549.950676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289976 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.001 local terms energy: -150.022904 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -49.377 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -536.285278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.285278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.153946 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.141 local terms energy: -137.765822 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -442.919249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.919249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.108260 (E_RNA) where: Base-Base interactions energy: -349.231 where: short stacking energy: -133.706 Base-Backbone interact. energy: -0.237 local terms energy: -119.639667 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 26.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -597.088923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154469 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.002 local terms energy: -166.463106 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.191 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: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -589.039474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080807 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.006 local terms energy: -162.842591 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -582.944002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.269921 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.001 local terms energy: -161.071091 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -577.567647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055735 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.080 local terms energy: -162.369183 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -555.003225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.003225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008675 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.045 local terms energy: -146.352850 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -567.466218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.827139 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.002 local terms energy: -154.702774 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.638 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -552.752204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.752204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259446 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.002 local terms energy: -142.158336 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.085 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -551.123166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771150 (E_RNA) where: Base-Base interactions energy: -405.714 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.001 local terms energy: -146.618905 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -536.704248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.867686 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.020 local terms energy: -144.254505 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -46.079 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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -429.716310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.716310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.581374 (E_RNA) where: Base-Base interactions energy: -329.314 where: short stacking energy: -133.630 Base-Backbone interact. energy: 1.113 local terms energy: -127.380533 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 25.865 (S_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: -591.512205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.512205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.652412 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.002 local terms energy: -166.115740 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -588.542922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599274 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.001 local terms energy: -156.506103 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -587.769734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039552 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.579 local terms energy: -162.655721 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -578.769416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986905 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.003 local terms energy: -149.429203 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -571.193632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903263 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.005 local terms energy: -148.467549 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -566.383468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.383468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918897 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.025 local terms energy: -156.252722 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -557.084558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933477 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.584 local terms energy: -156.350049 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -549.938190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.171417 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.002 local terms energy: -141.583990 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -48.509 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: 411 Temperature: 1.300000 Total energy: -524.860190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.860190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.479502 (E_RNA) where: Base-Base interactions energy: -377.114 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.010 local terms energy: -150.355154 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -451.674377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.674377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.843284 (E_RNA) where: Base-Base interactions energy: -353.392 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.326 local terms energy: -126.125021 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 28.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -597.073172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.228563 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.002 local terms energy: -169.304939 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.933 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -587.291277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401132 (E_RNA) where: Base-Base interactions energy: -427.969 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.041 local terms energy: -160.205461 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -585.798058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.798058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388979 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.017 local terms energy: -161.252537 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.903 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: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -588.126449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346237 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.049 local terms energy: -160.822994 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.427 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: 412 Temperature: 1.100000 Total energy: -565.226986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.226986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518035 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.001 local terms energy: -150.195398 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -547.614119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107368 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.022 local terms energy: -146.444500 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -541.275507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.275507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.929440 (E_RNA) where: Base-Base interactions energy: -400.402 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.131 local terms energy: -141.396811 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -559.811952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.811952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.091426 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.003 local terms energy: -150.321908 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -529.117258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.117258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.556189 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.007 local terms energy: -133.757780 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -475.197533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.197533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.911628 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.159 local terms energy: -136.797415 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 26.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.792491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.792491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.174299 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.002 local terms energy: -173.653657 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -49.704 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: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -593.120061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.234320 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.122 local terms energy: -167.387657 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -52.711 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -577.050921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.233453 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.591451 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.689 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: 413 Temperature: 1.050000 Total energy: -577.231814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443102 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.041 local terms energy: -158.335512 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -568.143975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.143975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529160 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.001 local terms energy: -145.660528 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -48.679 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -565.541362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902105 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.006 local terms energy: -152.379044 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -551.492959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.680664 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.009 local terms energy: -147.526752 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -548.966646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.120349 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -156.541 Base-Backbone interact. energy: 0.125 local terms energy: -140.658229 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -49.128 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -542.353903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.324647 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.001 local terms energy: -149.579535 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -448.978918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.978918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.048465 (E_RNA) where: Base-Base interactions energy: -347.752 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.195 local terms energy: -130.101859 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 29.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -604.296346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.296346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592539 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.002 local terms energy: -170.142739 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -598.129095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241587 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.005 local terms energy: -170.410152 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -591.169550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.333403 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -165.641 Base-Backbone interact. energy: 0.373 local terms energy: -160.726071 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -50.570 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -582.608377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728170 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.001 local terms energy: -158.968343 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -570.482064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.824901 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.000 local terms energy: -159.575712 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.737 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: 414 Temperature: 1.150000 Total energy: -560.401418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.401418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.672470 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.009 local terms energy: -146.848644 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -558.356898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.356898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707576 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.001 local terms energy: -142.698684 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -551.367202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.367202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.958780 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.003 local terms energy: -144.796815 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -548.397352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.882817 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.005 local terms energy: -141.214766 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -48.096 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -436.531545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.531545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.058642 (E_RNA) where: Base-Base interactions energy: -340.930 where: short stacking energy: -124.748 Base-Backbone interact. energy: -0.105 local terms energy: -121.023852 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 25.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -596.888645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262190 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.159 local terms energy: -164.381601 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -51.517 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -594.673138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.673138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866941 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.000 local terms energy: -163.853149 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -52.250 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: 415 Temperature: 1.000000 Total energy: -591.295913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.432748 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.001 local terms energy: -162.155479 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.409 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -575.272196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550293 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.158 local terms energy: -153.206975 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -574.731104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.731104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881818 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.007 local terms energy: -155.318524 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -560.024940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.024940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269798 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.175 local terms energy: -144.360609 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -49.258 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -554.351826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.351826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797915 (E_RNA) where: Base-Base interactions energy: -395.502 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.018 local terms energy: -159.277344 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -550.019088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431499 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.002 local terms energy: -144.230681 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.095 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -542.350444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.553996 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.023 local terms energy: -145.243998 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -476.038802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.038802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.402785 (E_RNA) where: Base-Base interactions energy: -362.504 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.002 local terms energy: -140.897427 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 27.364 (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: 416 Temperature: 0.900000 Total energy: -599.951062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.951062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207524 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.001 local terms energy: -162.097620 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -589.549203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.874896 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.245 local terms energy: -168.347967 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.870000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357966 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.001 local terms energy: -167.848662 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -568.221363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.221363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468558 (E_RNA) where: Base-Base interactions energy: -421.223 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.007 local terms energy: -147.238141 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -47.285 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -572.506252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658170 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.001 local terms energy: -157.520173 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -561.696592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.696592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976928 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.054 local terms energy: -155.641276 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -553.645871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187099 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -156.229 Base-Backbone interact. energy: 0.265 local terms energy: -142.342395 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -553.626490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005659 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.010 local terms energy: -144.796506 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -552.580761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948496 (E_RNA) where: Base-Base interactions energy: -399.125 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.002 local terms energy: -153.956404 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -480.750742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.750742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256440 (E_RNA) where: Base-Base interactions energy: -379.640 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.001 local terms energy: -127.616024 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 26.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -596.688059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857179 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.012 local terms energy: -162.945237 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -49.478 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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -589.842276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.842276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018162 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.248 local terms energy: -157.918656 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -577.926243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.926243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290658 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -147.079364 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -573.363672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.457471 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.001 local terms energy: -157.887849 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -576.789064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.789064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.269038 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.008 local terms energy: -162.843100 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -563.791235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995457 (E_RNA) where: Base-Base interactions energy: -404.287 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.004 local terms energy: -159.704831 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -557.929639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.515543 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.233 local terms energy: -155.373601 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.083 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -533.984831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.454868 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.001 local terms energy: -144.989067 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -517.925668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.925668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.555538 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -139.384 Base-Backbone interact. energy: -0.026 local terms energy: -135.512740 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -466.115964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.115964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.077711 (E_RNA) where: Base-Base interactions energy: -361.669 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.241 local terms energy: -129.167631 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 24.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -593.197911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339633 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.001 local terms energy: -159.013119 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -595.686589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.005938 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.000 local terms energy: -165.030970 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -48.943 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -585.861806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129600 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.001 local terms energy: -165.970862 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -575.097917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.097917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333263 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -157.413 Base-Backbone interact. energy: 0.137 local terms energy: -157.610029 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -568.096967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691127 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.001 local terms energy: -153.794269 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.249 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: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -566.889412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.050252 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.005 local terms energy: -159.006188 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -51.911 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -531.860557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.860557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.602885 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.011 local terms energy: -131.050869 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -552.581866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.581866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166010 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.002 local terms energy: -146.390853 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -46.860 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: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -526.935766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.935766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.329923 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.123 local terms energy: -130.096864 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -46.770 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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -448.189327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.189327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.665036 (E_RNA) where: Base-Base interactions energy: -349.220 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.001 local terms energy: -124.444387 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 25.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -594.384167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957408 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.054 local terms energy: -174.157856 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -602.877988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960925 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.239 local terms energy: -162.322433 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -52.725 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: 419 Temperature: 1.000000 Total energy: -588.165450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.608433 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -155.346959 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -48.497 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -578.282003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395485 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.002 local terms energy: -151.439143 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -48.658 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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -572.312553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.724370 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.005 local terms energy: -162.310563 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -573.141419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280200 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.000 local terms energy: -143.106761 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -547.508664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.508664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818827 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.005 local terms energy: -144.725870 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -47.584 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: 419 Temperature: 1.250000 Total energy: -546.046538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.046538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.633908 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.162 local terms energy: -146.678156 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -531.913451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.913451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501757 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.122 local terms energy: -137.317532 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -461.493827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.493827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.786835 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -138.874 Base-Backbone interact. energy: -0.003 local terms energy: -125.938786 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 26.293 (S_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: 420 Temperature: 0.900000 Total energy: -595.175601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283904 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.000 local terms energy: -163.268694 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.552 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: 420 Temperature: 0.950000 Total energy: -597.907611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.907611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088149 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.009 local terms energy: -167.230346 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -52.829 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -583.629759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.629759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920769 (E_RNA) where: Base-Base interactions energy: -417.869 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.003 local terms energy: -168.451126 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -580.536020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.676087 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.000 local terms energy: -150.762644 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.120 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: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -565.208164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610010 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.412 local terms energy: -158.802093 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.392 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -571.705946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.770895 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.007 local terms energy: -157.303080 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -546.045616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.045616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329162 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.009 local terms energy: -137.670243 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -47.686 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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -542.912258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.912258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.468950 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.002 local terms energy: -135.816116 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -546.045398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.045398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240705 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.004 local terms energy: -140.720398 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -46.308 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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -444.053664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.053664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.478171 (E_RNA) where: Base-Base interactions energy: -349.439 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.107 local terms energy: -127.932613 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 33.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -601.132371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.132371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.563485 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.009 local terms energy: -168.661906 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -589.124122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.124122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.216079 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.002 local terms energy: -158.909434 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -587.725584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.725584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853232 (E_RNA) where: Base-Base interactions energy: -425.646 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.001 local terms energy: -162.313333 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -577.181959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.181959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628245 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.001 local terms energy: -162.177636 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -572.329302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.329302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973015 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.743 local terms energy: -152.543845 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.832 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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -563.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.990648 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.016 local terms energy: -154.863857 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -47.315 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -566.429244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.429244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550083 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.007 local terms energy: -158.393055 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -549.843603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.843603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960085 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.009 local terms energy: -144.983023 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 1.116 (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: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -540.205961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.205961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.562162 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.002 local terms energy: -132.077943 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -49.019 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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -464.192624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.192624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.146113 (E_RNA) where: Base-Base interactions energy: -359.184 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.003 local terms energy: -130.958908 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 25.953 (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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -593.266094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424996 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.001 local terms energy: -167.349683 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -590.219584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.219584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565358 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.003 local terms energy: -155.475864 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -51.228 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: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -572.534255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936968 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.245 local terms energy: -156.242048 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -50.210 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -588.190050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.458797 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.001 local terms energy: -165.315016 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -574.869658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290648 (E_RNA) where: Base-Base interactions energy: -426.427 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.074 local terms energy: -150.654047 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -565.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.319854 (E_RNA) where: Base-Base interactions energy: -415.712 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.003 local terms energy: -150.604897 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.335 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: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -554.412236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.412236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.580747 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.027 local terms energy: -142.036099 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -47.996 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: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -545.099055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.967707 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.259 local terms energy: -151.961922 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -552.643392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.434783 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.002 local terms energy: -149.351413 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -453.813852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.813852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.315083 (E_RNA) where: Base-Base interactions energy: -350.342 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.700 local terms energy: -135.273255 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 32.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -600.198128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.198128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.343631 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.001 local terms energy: -169.043714 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -595.510248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.510248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781544 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.003 local terms energy: -174.051302 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -50.737 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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -584.205125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626497 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.123 local terms energy: -160.325564 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -52.195 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -578.114300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294727 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.001 local terms energy: -156.893296 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.312 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -575.803640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.803640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086271 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -158.499 Base-Backbone interact. energy: 1.979 local terms energy: -163.988807 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -570.032801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218891 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -160.135 Base-Backbone interact. energy: 0.226 local terms energy: -148.469906 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -551.157684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.157684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.487511 (E_RNA) where: Base-Base interactions energy: -403.217 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.029 local terms energy: -148.241559 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -547.574259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.574259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.993356 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.124 local terms energy: -138.004721 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.144 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: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -535.814641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.814641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986663 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.007 local terms energy: -144.645200 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -477.757280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.757280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.084575 (E_RNA) where: Base-Base interactions energy: -366.110 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.000 local terms energy: -128.974527 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 17.327 (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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -589.604524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689936 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.001 local terms energy: -156.504185 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.965 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -597.081856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360067 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.000 local terms energy: -163.884196 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -596.088849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.088849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.444094 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.239 local terms energy: -163.352061 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -581.581522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.904119 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.001 local terms energy: -155.324202 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -50.301 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -574.681417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887700 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.575 local terms energy: -155.517101 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -567.825591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.825591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.225817 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.002 local terms energy: -160.099433 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -554.082379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.082379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.483123 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.001 local terms energy: -143.453625 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -551.403540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.403540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.156795 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.005 local terms energy: -148.766067 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -539.838339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.108571 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.281 local terms energy: -149.052773 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -475.286330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.286330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.558519 (E_RNA) where: Base-Base interactions energy: -367.642 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.328 local terms energy: -124.588027 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 17.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -589.297131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.297131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508450 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.002 local terms energy: -159.589993 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -589.122302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.122302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160862 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.001 local terms energy: -161.396850 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.457 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: 425 Temperature: 1.000000 Total energy: -585.924210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016334 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.001 local terms energy: -154.898975 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -578.705960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004948 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.002 local terms energy: -161.367642 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -51.947 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -568.908276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.070261 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.001 local terms energy: -153.237212 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -564.437073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796474 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -161.219 Base-Backbone interact. energy: 1.999 local terms energy: -155.859064 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.523 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -549.775319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.775319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970156 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.001 local terms energy: -141.588241 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -48.848 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -557.303051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.303051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.666902 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.001 local terms energy: -142.122100 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -529.299358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.299358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.589725 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.001 local terms energy: -138.815355 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -477.083513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.083513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.242969 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.201 local terms energy: -122.252054 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 16.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -593.352187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426194 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.933739 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -588.178564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.178564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363210 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.005 local terms energy: -166.284608 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.104 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: 426 Temperature: 1.000000 Total energy: -589.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.345237 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.211 local terms energy: -157.966087 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.905 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -578.922349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.354476 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.000 local terms energy: -160.663327 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -572.293050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839178 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.373 local terms energy: -159.169810 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -50.033 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -553.922624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.922624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.251782 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.126 local terms energy: -140.454115 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -45.832 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -566.146246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437276 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -157.832 Base-Backbone interact. energy: 0.589 local terms energy: -151.405747 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -547.558676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.558676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096995 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.001 local terms energy: -143.673825 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -524.618544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.618544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.383170 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.129 local terms energy: -141.503349 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -462.894646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.894646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.168043 (E_RNA) where: Base-Base interactions energy: -353.708 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.010 local terms energy: -127.449951 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 18.273 (S_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: 427 Temperature: 0.900000 Total energy: -598.377483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.717276 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.156 local terms energy: -168.842936 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -595.478147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.478147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.567428 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.134 local terms energy: -167.169687 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -585.486181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.486181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844948 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.021 local terms energy: -163.818260 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -49.797 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -585.492547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.787156 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.412 local terms energy: -165.714070 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -573.644723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.005090 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.054 local terms energy: -157.302281 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.303 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -555.004681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391334 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.003 local terms energy: -139.585398 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -555.926003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.926003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408952 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.016 local terms energy: -137.586684 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -47.120 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -543.355264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.355264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711405 (E_RNA) where: Base-Base interactions energy: -409.901 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.021 local terms energy: -135.499781 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -551.164913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.164913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.519365 (E_RNA) where: Base-Base interactions energy: -402.461 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.008 local terms energy: -149.050915 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -469.823337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.823337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.185835 (E_RNA) where: Base-Base interactions energy: -362.379 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.050 local terms energy: -126.756848 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 19.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -597.237823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.237823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.511095 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.000 local terms energy: -168.889369 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -581.562253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711443 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.002 local terms energy: -159.255224 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -591.314259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.314259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.619618 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -168.784695 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -580.345756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.345756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076263 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.015 local terms energy: -160.135947 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -562.580673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.580673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789199 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.011 local terms energy: -145.057161 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.244 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -556.896709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.896709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403272 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.004 local terms energy: -145.865458 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -555.137605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847107 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.001 local terms energy: -150.503149 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.486 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -534.800629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.800629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.427591 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -154.718 Base-Backbone interact. energy: 2.576 local terms energy: -141.049739 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -49.220 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: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -531.643526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.643526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.032986 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.002 local terms energy: -138.016340 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -479.200381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.203682 (E_RNA) where: Base-Base interactions energy: -367.585 where: short stacking energy: -138.934 Base-Backbone interact. energy: -0.042 local terms energy: -129.576893 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 18.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -595.939728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995144 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.002 local terms energy: -162.609390 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -589.707804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980138 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -162.380 Base-Backbone interact. energy: 0.101 local terms energy: -162.753515 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -562.260031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.326147 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.042 local terms energy: -144.203263 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -579.519549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.519549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.768961 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.006 local terms energy: -154.281046 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -572.442916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083070 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.003 local terms energy: -153.811145 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -552.559355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.559355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.206715 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.214 local terms energy: -146.262988 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.708 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: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -557.100668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.497785 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.004 local terms energy: -137.145876 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.046 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: 429 Temperature: 1.250000 Total energy: -528.583451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.583451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.834997 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -147.629 Base-Backbone interact. energy: 0.953 local terms energy: -136.766814 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -45.567 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: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -545.798525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.798525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.011380 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.003 local terms energy: -142.583972 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -484.386439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.386439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.167535 (E_RNA) where: Base-Base interactions energy: -365.725 where: short stacking energy: -143.500 Base-Backbone interact. energy: 3.349 local terms energy: -140.790933 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 18.781 (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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -586.628293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.737361 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.005 local terms energy: -155.917186 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -592.990719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306182 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.638 local terms energy: -167.617189 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -577.172701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443690 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.000 local terms energy: -154.467270 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.165 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: 430 Temperature: 1.050000 Total energy: -561.929495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299298 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.004 local terms energy: -163.885950 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -559.224215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402787 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.004 local terms energy: -151.637820 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -48.984 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: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -566.988809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287025 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.006 local terms energy: -150.954592 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.065 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -554.488390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702516 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -152.630 Base-Backbone interact. energy: 0.042 local terms energy: -152.766477 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -539.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.600851 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.031 local terms energy: -129.639323 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -491.734732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.734732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.035186 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.830 local terms energy: -135.859172 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 18.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -525.161614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.161614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.778081 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.001 local terms energy: -139.503116 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -589.292626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682287 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.014 local terms energy: -167.668323 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.997 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -599.798820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.984996 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.045 local terms energy: -169.390456 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.153 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -580.430468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.430468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714764 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.286 local terms energy: -157.960437 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -579.856583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.856583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.046844 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.000 local terms energy: -163.725782 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.993 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -569.477151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.477151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069511 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.005 local terms energy: -158.886872 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -49.096 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: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -557.490845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.490845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.019244 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.002 local terms energy: -145.362066 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -47.978 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -567.770153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.770153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433016 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.003 local terms energy: -159.237702 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.346 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -470.183114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.183114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.520020 (E_RNA) where: Base-Base interactions energy: -359.179 where: short stacking energy: -137.816 Base-Backbone interact. energy: -0.001 local terms energy: -134.340201 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 23.337 (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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -538.855415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.424416 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.248 local terms energy: -134.802871 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -46.108 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -528.437334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.437334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481791 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.006 local terms energy: -132.574951 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -599.286526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.286526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537056 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.042 local terms energy: -162.890316 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -586.228255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.228255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348849 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.006 local terms energy: -161.997742 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -577.567383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.957157 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.001 local terms energy: -149.319962 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -566.560909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.560909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.788829 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.004 local terms energy: -148.304904 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -569.445073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811374 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.001 local terms energy: -152.454055 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -556.288672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.612017 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.005 local terms energy: -140.246411 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -49.708 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -562.640306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.640306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789378 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.002 local terms energy: -152.588241 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -471.123437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.123437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.463658 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.001 local terms energy: -121.937441 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 16.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -547.319057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.319057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.905362 (E_RNA) where: Base-Base interactions energy: -399.222 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.392 local terms energy: -148.291188 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.575 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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -528.562752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.562752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133004 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.454 local terms energy: -144.724173 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -591.996103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234639 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.000 local terms energy: -165.778824 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.474 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -590.962808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102076 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.002 local terms energy: -167.821743 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -587.136839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.136839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.275992 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.013 local terms energy: -157.780669 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.926 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: 433 Temperature: 1.050000 Total energy: -588.890230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.890230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183604 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.000 local terms energy: -166.349160 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -558.516524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.516524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.601427 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.013 local terms energy: -150.898299 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -561.747898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.747898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116107 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.001 local terms energy: -147.616963 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -49.385 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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -553.343053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.784567 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.126 local terms energy: -152.620649 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.353 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -545.187460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.187460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.686577 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.002 local terms energy: -139.764327 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -47.929 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: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -464.553863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.553863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.202983 (E_RNA) where: Base-Base interactions energy: -350.406 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.001 local terms energy: -127.795899 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 13.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -537.793569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.793569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.074129 (E_RNA) where: Base-Base interactions energy: -406.207 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.001 local terms energy: -131.866117 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -49.346 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -611.361827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.361827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462643 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -173.613 Base-Backbone interact. energy: -0.019 local terms energy: -172.520599 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.775 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -586.777191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.029261 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -161.677 Base-Backbone interact. energy: 0.733 local terms energy: -164.012950 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -587.348927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.348927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.593446 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.000 local terms energy: -151.092037 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.697 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: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -570.084151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337433 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.008 local terms energy: -159.489704 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -558.749357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.749357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983114 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.012 local terms energy: -146.089422 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -558.378305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.673510 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.002 local terms energy: -148.369972 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.722 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -553.806512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.806512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035671 (E_RNA) where: Base-Base interactions energy: -406.812 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.212 local terms energy: -147.011498 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -46.536 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -543.179000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.759003 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.010 local terms energy: -144.263459 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -529.675931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.675931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.201253 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.214 local terms energy: -130.769286 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.525 (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: 434 Temperature: 1.350000 Total energy: -437.750291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.750291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.547689 (E_RNA) where: Base-Base interactions energy: -339.921 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.494 local terms energy: -115.132197 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 17.797 (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: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -587.946141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177795 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.291 local terms energy: -160.983071 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -591.759822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853507 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -163.127876 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -589.690629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.690629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.927477 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.414 local terms energy: -159.794265 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -565.459706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.459706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625346 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.006 local terms energy: -151.204437 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -560.596349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.596349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.259408 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.006 local terms energy: -148.085582 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -572.443059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.089221 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.000 local terms energy: -157.268251 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -548.217520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340274 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.424 local terms energy: -143.223499 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -48.357 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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -537.932639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.932639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.270582 (E_RNA) where: Base-Base interactions energy: -400.465 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.072 local terms energy: -138.244150 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -515.829800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.829800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.119160 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.124 local terms energy: -137.499400 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -429.173238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.173238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.675442 (E_RNA) where: Base-Base interactions energy: -313.710 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.029 local terms energy: -127.936471 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 12.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -593.552831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774421 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.001 local terms energy: -160.312029 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -586.959125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.196671 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.007 local terms energy: -165.807278 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -48.128 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: 436 Temperature: 1.000000 Total energy: -591.375152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960054 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -162.882 Base-Backbone interact. energy: 0.638 local terms energy: -168.962280 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -571.147785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.147785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353600 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.003 local terms energy: -148.973677 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -570.700996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227847 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.002 local terms energy: -151.425342 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.059 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -585.502284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633696 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.001 local terms energy: -157.011141 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -545.258077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.258077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.517999 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -152.699 Base-Backbone interact. energy: 1.616 local terms energy: -140.747562 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -540.768931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342154 (E_RNA) where: Base-Base interactions energy: -403.512 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.001 local terms energy: -137.829141 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.666 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: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -533.478382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.478382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.865428 (E_RNA) where: Base-Base interactions energy: -396.156 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.398 local terms energy: -137.310774 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -49.180 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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -451.561190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.561190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.103330 (E_RNA) where: Base-Base interactions energy: -343.680 where: short stacking energy: -131.842 Base-Backbone interact. energy: -0.003 local terms energy: -120.514151 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 12.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -593.977214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.977214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.293687 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.003 local terms energy: -162.504126 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -593.850658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395408 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -161.454 Base-Backbone interact. energy: 0.436 local terms energy: -172.842532 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -585.483900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.565384 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.002 local terms energy: -161.065644 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -576.034900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.034900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227166 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.001 local terms energy: -153.203879 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.824 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -571.135891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291744 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.003 local terms energy: -157.155871 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -566.422740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886521 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.001 local terms energy: -151.536407 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.759 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -548.331512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.674873 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.011 local terms energy: -140.049155 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -542.202340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.959247 (E_RNA) where: Base-Base interactions energy: -399.249 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.945 local terms energy: -142.764642 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -48.675 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -524.017066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.017066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.907418 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -149.830 Base-Backbone interact. energy: 5.821 local terms energy: -137.423530 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -47.264 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: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -462.850070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.850070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.943776 (E_RNA) where: Base-Base interactions energy: -349.566 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.006 local terms energy: -125.371488 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 12.094 (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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -602.395448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.395448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748954 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.002 local terms energy: -165.652140 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -597.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.738809 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.001 local terms energy: -158.070194 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -583.186575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433038 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.238 local terms energy: -157.972749 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -574.496782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.496782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253682 (E_RNA) where: Base-Base interactions energy: -416.118 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.054 local terms energy: -159.081357 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.272 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -565.608960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.655558 (E_RNA) where: Base-Base interactions energy: -411.820 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.002 local terms energy: -153.833663 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.205 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: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -579.150210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763984 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.001 local terms energy: -147.460900 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -546.872555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.597744 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.105 local terms energy: -152.653608 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -46.938 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -529.636931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.636931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349265 (E_RNA) where: Base-Base interactions energy: -394.205 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.002 local terms energy: -136.142238 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -48.338 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -445.406086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.406086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.842685 (E_RNA) where: Base-Base interactions energy: -335.652 where: short stacking energy: -127.055 Base-Backbone interact. energy: -0.111 local terms energy: -122.080398 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 12.437 (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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -532.305061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.725295 (E_RNA) where: Base-Base interactions energy: -394.524 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.037 local terms energy: -138.165078 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -595.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.271113 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.000 local terms energy: -169.129299 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -579.896229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087156 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.043 local terms energy: -157.848599 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -597.719709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822031 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.000 local terms energy: -165.752295 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.566 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -569.270478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346776 (E_RNA) where: Base-Base interactions energy: -423.242 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.001 local terms energy: -146.103632 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -573.753382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.916724 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.001 local terms energy: -163.136787 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -49.139 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -562.939743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234615 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.013 local terms energy: -148.463038 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -563.687458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.687458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.839840 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -162.625 Base-Backbone interact. energy: 2.588 local terms energy: -149.513928 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -52.486 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -549.404472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762005 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -148.597 Base-Backbone interact. energy: -0.005 local terms energy: -147.705124 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -465.433440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.133837 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -133.766 Base-Backbone interact. energy: -0.105 local terms energy: -129.453587 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 15.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -514.329215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.329215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.087918 (E_RNA) where: Base-Base interactions energy: -384.745 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.002 local terms energy: -130.340182 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -589.961536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.961536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214809 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.000 local terms energy: -165.860827 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -571.264252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.544994 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.001 local terms energy: -154.144857 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -48.364 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: 440 Temperature: 1.000000 Total energy: -575.707722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.707722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.948603 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.291 local terms energy: -149.878923 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -47.350 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: 440 Temperature: 1.050000 Total energy: -583.292393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607047 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.159 local terms energy: -159.866523 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.757 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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -560.623985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.623985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343488 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.003 local terms energy: -151.859587 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -574.991516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.335722 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.014 local terms energy: -157.487341 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -542.654106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.654106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.086181 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.175 local terms energy: -138.979252 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -563.950144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.950144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.114329 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.001 local terms energy: -153.012000 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.613 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -523.705961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.428989 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.246 local terms energy: -131.272841 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -432.226398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.226398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.504713 (E_RNA) where: Base-Base interactions energy: -325.353 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.989 local terms energy: -120.162626 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 14.278 (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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -591.408914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.408914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744871 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.011 local terms energy: -170.255325 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -593.331750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.331750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460188 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.042 local terms energy: -161.195869 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.744 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: 441 Temperature: 1.000000 Total energy: -579.201919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.201919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519584 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.289 local terms energy: -158.433276 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -574.432608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573485 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.003 local terms energy: -151.675005 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.064 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -579.621328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247146 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.000 local terms energy: -162.910884 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -568.347655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.347655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602042 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.007 local terms energy: -157.630779 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.582 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -555.047092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516344 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.002 local terms energy: -156.829497 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -536.840511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.840511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.666417 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.003 local terms energy: -147.091213 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -495.476629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.476629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.656894 (E_RNA) where: Base-Base interactions energy: -362.265 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.017 local terms energy: -137.735965 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -424.196992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.196992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.285406 (E_RNA) where: Base-Base interactions energy: -325.061 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.019 local terms energy: -115.472242 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 14.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -596.295489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534536 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.004 local terms energy: -167.875918 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -589.449494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.580088 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.004 local terms energy: -161.928646 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.976 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: 442 Temperature: 1.000000 Total energy: -578.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117308 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -158.156 Base-Backbone interact. energy: 0.158 local terms energy: -161.953259 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -566.700324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.700324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976005 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.001 local terms energy: -145.078061 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -576.345763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.481583 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.002 local terms energy: -156.308687 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -556.306070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.519041 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.006 local terms energy: -154.048259 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -50.683 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: 442 Temperature: 1.200000 Total energy: -541.952028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.952028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287483 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.045 local terms energy: -140.428215 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -47.364 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -532.030757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108297 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.199 local terms energy: -135.938934 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -440.358087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.358087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.940245 (E_RNA) where: Base-Base interactions energy: -328.240 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.019 local terms energy: -123.681038 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 11.582 (S_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: 442 Temperature: 1.350000 Total energy: -522.544797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.544797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.000855 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.031 local terms energy: -131.542460 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -598.457821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921551 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.003 local terms energy: -172.160404 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -52.531 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: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -581.603571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189595 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.013 local terms energy: -162.241433 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -580.889048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270736 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.017 local terms energy: -163.855838 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -583.134469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.134469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.531536 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.000 local terms energy: -162.278678 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -50.631 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -563.247046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.582865 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.015 local terms energy: -157.346624 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -46.922 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: 443 Temperature: 1.150000 Total energy: -559.912750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590715 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.010 local terms energy: -150.392440 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -556.733117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234794 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.239 local terms energy: -152.402291 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -534.123410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.123410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.337958 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.007 local terms energy: -133.355874 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -44.205 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: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -459.290167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.290167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.103299 (E_RNA) where: Base-Base interactions energy: -347.883 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.040 local terms energy: -124.180534 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -521.598785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.971463 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.596 local terms energy: -129.760744 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -591.106235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.395576 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.002 local terms energy: -155.875955 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -604.682294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.682294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.748133 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -169.507041 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -51.922 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: 444 Temperature: 1.000000 Total energy: -586.299850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.299850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550323 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.001 local terms energy: -164.404083 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.233603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608942 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.004 local terms energy: -161.536560 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.549 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -569.945616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.945616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419455 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.275 local terms energy: -155.041190 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -549.931010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.931010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250809 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.123 local terms energy: -134.414084 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -557.763544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.763544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124054 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.002 local terms energy: -149.122293 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.724 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: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -546.078084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.078084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199548 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.001 local terms energy: -137.285979 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -539.465880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.465880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830377 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.000 local terms energy: -153.430482 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -437.308720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.308720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.799777 (E_RNA) where: Base-Base interactions energy: -332.799 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.371 local terms energy: -119.629502 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 15.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -595.489700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593074 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.048 local terms energy: -161.548181 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.058 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -588.401332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741131 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.010 local terms energy: -164.148849 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -584.482953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.482953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652195 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.006 local terms energy: -167.099170 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -577.703387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243997 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.008 local terms energy: -152.395536 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -554.272622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.272622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.761360 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.006 local terms energy: -149.483844 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -45.960 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: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -557.093908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463033 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.001 local terms energy: -148.969021 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -545.839912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.839912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371189 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.001 local terms energy: -135.274437 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -48.854 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: 445 Temperature: 1.250000 Total energy: -551.043544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.043544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696312 (E_RNA) where: Base-Base interactions energy: -400.815 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.008 local terms energy: -150.873125 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -51.335 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -532.205300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.205300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618740 (E_RNA) where: Base-Base interactions energy: -389.323 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.212 local terms energy: -143.084548 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -465.003650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.003650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.669954 (E_RNA) where: Base-Base interactions energy: -356.526 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.286 local terms energy: -122.858106 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 14.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -607.709070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785040 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.001 local terms energy: -170.598448 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -585.323506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679813 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.007 local terms energy: -163.769396 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -589.112539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.393127 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.122 local terms energy: -165.078963 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -583.183449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.613826 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.003 local terms energy: -165.339567 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -576.749524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.749524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006959 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.002 local terms energy: -156.655281 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -563.182288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317672 (E_RNA) where: Base-Base interactions energy: -414.107 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.003 local terms energy: -149.207503 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -561.017430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277474 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.002 local terms energy: -143.527334 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.900 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -540.010331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.010331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.367775 (E_RNA) where: Base-Base interactions energy: -389.819 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.239 local terms energy: -150.310194 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -526.756516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.756516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.890049 (E_RNA) where: Base-Base interactions energy: -398.123 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.011 local terms energy: -128.756490 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -453.915939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.915939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.753733 (E_RNA) where: Base-Base interactions energy: -345.005 where: short stacking energy: -133.468 Base-Backbone interact. energy: 1.023 local terms energy: -122.771235 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 12.838 (S_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: 447 Temperature: 0.900000 Total energy: -606.120061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.257516 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.000 local terms energy: -174.325893 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -592.717176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.717176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783505 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.001 local terms energy: -172.955031 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -580.204160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.204160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574253 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.001 local terms energy: -156.145787 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -591.863333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.863333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068816 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.010 local terms energy: -163.157912 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -564.845950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.845950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.190046 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.003 local terms energy: -149.552782 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -561.270871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664161 (E_RNA) where: Base-Base interactions energy: -406.560 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.006 local terms energy: -155.097679 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -47.419 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: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -552.815488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.815488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614493 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.052 local terms energy: -149.296575 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -541.701481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.984690 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -142.843 Base-Backbone interact. energy: -0.004 local terms energy: -145.816637 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -546.887757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.887757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.128280 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.002 local terms energy: -134.035029 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -46.576 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -455.734650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.733087 (E_RNA) where: Base-Base interactions energy: -345.641 where: short stacking energy: -136.160 Base-Backbone interact. energy: 0.953 local terms energy: -123.045194 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 11.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -590.933961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.933961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.982660 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.042 local terms energy: -159.073149 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -589.105635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.105635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200231 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.000 local terms energy: -157.646241 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -582.249383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.249383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.691107 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.016 local terms energy: -153.442516 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -568.582298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.582298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.412696 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -161.004 Base-Backbone interact. energy: 0.668 local terms energy: -151.873175 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -571.484829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640796 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -155.094 Base-Backbone interact. energy: 0.175 local terms energy: -148.056025 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.185 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -566.471985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954773 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.001 local terms energy: -155.668428 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -551.126976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.126976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494860 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.001 local terms energy: -146.142162 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.537 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -548.574418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.728875 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.042 local terms energy: -150.849351 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.298 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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -540.901724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.901724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188453 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.001 local terms energy: -147.193700 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -419.428789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.428789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.142958 (E_RNA) where: Base-Base interactions energy: -309.171 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.005 local terms energy: -124.966910 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 14.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -588.249808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.249808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718555 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -156.851415 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -589.036471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105274 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.001 local terms energy: -157.131588 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.183 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -587.377204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.689617 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.000 local terms energy: -162.508348 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -577.607478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864486 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.019 local terms energy: -158.223818 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -568.129469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165866 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.004 local terms energy: -144.202970 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -562.155132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.945010 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.002 local terms energy: -156.824534 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -548.682788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.047043 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.003 local terms energy: -142.916178 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -543.595384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.852149 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.013 local terms energy: -141.676599 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -535.991296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516444 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.001 local terms energy: -143.511122 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -45.327 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -449.724333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.724333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.079549 (E_RNA) where: Base-Base interactions energy: -341.018 where: short stacking energy: -127.150 Base-Backbone interact. energy: 0.101 local terms energy: -122.162918 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 13.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -598.328196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.665282 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.161 local terms energy: -162.845856 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -592.436005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436005 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.001 local terms energy: -169.475636 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -589.000685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372047 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.291 local terms energy: -156.467418 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -582.973324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.973324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286712 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.002 local terms energy: -162.246386 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -571.321493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.321493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726220 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.003 local terms energy: -148.723707 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -558.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103277 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.130 local terms energy: -157.320423 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -553.670061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.670061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.063972 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -149.074 Base-Backbone interact. energy: 0.236 local terms energy: -156.925939 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -545.761779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.761779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914462 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.020 local terms energy: -134.368829 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -547.665125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.695054 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.004 local terms energy: -147.731659 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 2.030 (S_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: 450 Temperature: 1.350000 Total energy: -439.679662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.679662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.522130 (E_RNA) where: Base-Base interactions energy: -339.194 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.481 local terms energy: -108.847432 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -599.290123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434132 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.002 local terms energy: -167.840021 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.890 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -589.968309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044229 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.042 local terms energy: -160.622820 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -583.910458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377420 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.001 local terms energy: -155.255669 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -568.547095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706930 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.013 local terms energy: -167.198990 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -574.187292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.454572 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.000 local terms energy: -152.486884 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -560.581274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.581274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.129476 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.242 local terms energy: -154.009925 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -545.600367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827582 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.018 local terms energy: -146.446394 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -539.382502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.382502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.113106 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.002 local terms energy: -146.137597 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -533.463264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.463264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077117 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.002 local terms energy: -132.396144 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -425.687751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.687751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.177443 (E_RNA) where: Base-Base interactions energy: -313.057 where: short stacking energy: -113.177 Base-Backbone interact. energy: 0.167 local terms energy: -123.287724 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 10.490 (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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -597.990819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.999530 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.034 local terms energy: -166.905795 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.135 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: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -591.825992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012906 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.001 local terms energy: -165.582013 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -594.628053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.628053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.927687 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.002 local terms energy: -174.920104 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -577.749306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054506 (E_RNA) where: Base-Base interactions energy: -416.237 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.001 local terms energy: -161.816196 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.527 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -570.440755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614519 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.015 local terms energy: -156.984126 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -53.058 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -569.232871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516080 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.003 local terms energy: -152.305278 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -546.061176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502181 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.014 local terms energy: -138.370909 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -542.885785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220541 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.228 local terms energy: -134.768423 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.843 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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -523.670240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.892931 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.004 local terms energy: -130.939308 where: bonds (distance) C4'-P energy: -9.579 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -43.435 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -421.059730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.059730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.397293 (E_RNA) where: Base-Base interactions energy: -315.738 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.024 local terms energy: -113.634396 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -603.002948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.303026 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.000 local terms energy: -169.739304 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -50.250 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: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -594.261549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.443076 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.001 local terms energy: -168.133932 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.685 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -578.757481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190515 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.590 local terms energy: -157.644603 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -582.356868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.630500 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.001 local terms energy: -157.108180 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -574.433222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.433222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.740012 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.589 local terms energy: -158.495267 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -566.652775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.652775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944411 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.117 local terms energy: -154.428186 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -561.344164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955449 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.004 local terms energy: -155.984887 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.454 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -537.359669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.359669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.787324 (E_RNA) where: Base-Base interactions energy: -402.962 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.082 local terms energy: -134.743455 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -532.851258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.851258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223576 (E_RNA) where: Base-Base interactions energy: -393.040 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.001 local terms energy: -140.664301 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -427.787903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.787903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.443560 (E_RNA) where: Base-Base interactions energy: -322.692 where: short stacking energy: -118.758 Base-Backbone interact. energy: 0.425 local terms energy: -114.177243 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 8.656 (S_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: 454 Temperature: 0.900000 Total energy: -603.707895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.707895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903464 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.002 local terms energy: -171.096330 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -590.519669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.519669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.701916 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.001 local terms energy: -165.586584 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.634 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -591.047359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.442374 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.000 local terms energy: -162.814050 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -51.413 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: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -582.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150903 (E_RNA) where: Base-Base interactions energy: -419.207 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.000 local terms energy: -162.943613 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.491 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: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -562.791452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.791452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290887 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -159.737 Base-Backbone interact. energy: 0.522 local terms energy: -148.469304 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -571.355137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.355137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.730882 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.002 local terms energy: -154.409671 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -536.728986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.728986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246124 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -150.591 Base-Backbone interact. energy: 0.078 local terms energy: -149.174401 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -564.893544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.893544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270353 (E_RNA) where: Base-Base interactions energy: -412.578 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.016 local terms energy: -152.677268 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -537.314385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.314385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.734122 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.299 local terms energy: -138.963694 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -454.816612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.816612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.161193 (E_RNA) where: Base-Base interactions energy: -343.874 where: short stacking energy: -128.273 Base-Backbone interact. energy: 0.351 local terms energy: -120.638221 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 9.345 (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: 455 Temperature: 0.900000 Total energy: -602.245883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438430 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.304 local terms energy: -166.860490 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -600.167679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.167679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285926 (E_RNA) where: Base-Base interactions energy: -439.759 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.000 local terms energy: -160.937408 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -588.616589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859301 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.003 local terms energy: -158.729165 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -51.021 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -556.411591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.725561 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -158.184 Base-Backbone interact. energy: 0.338 local terms energy: -139.247894 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -567.701293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970610 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.001 local terms energy: -154.201011 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -541.031811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337687 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -147.551 Base-Backbone interact. energy: 0.486 local terms energy: -146.837829 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -49.352 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -557.626200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.626200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071216 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.012 local terms energy: -148.408464 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -557.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.417594 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.001 local terms energy: -146.882162 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.861 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: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -547.875860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034839 (E_RNA) where: Base-Base interactions energy: -403.130 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.010 local terms energy: -144.894451 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.366 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: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -451.985028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.985028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.567682 (E_RNA) where: Base-Base interactions energy: -343.981 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.003 local terms energy: -116.584190 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -593.695740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018190 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.007 local terms energy: -161.708014 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.424 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: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -591.080833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.080833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.229981 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.002 local terms energy: -165.380561 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -589.109861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318177 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -163.746619 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -557.404464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.404464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.704312 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.175 local terms energy: -152.132978 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -44.004 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -572.513871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.513871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.803284 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.136 local terms energy: -154.822964 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.271 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -554.623346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786756 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -156.842 Base-Backbone interact. energy: 1.054 local terms energy: -148.121749 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -556.769628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.769628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.041880 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.010 local terms energy: -141.635072 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -549.914544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.914544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155177 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.123 local terms energy: -146.523161 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -547.103402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.103402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315414 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.002 local terms energy: -141.556872 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -441.512935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.512935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.033260 (E_RNA) where: Base-Base interactions energy: -327.190 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.106 local terms energy: -124.737611 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 10.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -603.112921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484890 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.000 local terms energy: -169.327205 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -52.039 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -592.095733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.095733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131645 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.003 local terms energy: -159.608496 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -587.318131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522563 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.002 local terms energy: -157.537086 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -571.977040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.977040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.367391 (E_RNA) where: Base-Base interactions energy: -417.979 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.001 local terms energy: -154.386538 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -48.553 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: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -562.188288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.188288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.326067 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.010 local terms energy: -146.517971 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -44.994 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -552.753094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.753094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.194522 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.123 local terms energy: -147.116147 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -528.894608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.894608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.776771 (E_RNA) where: Base-Base interactions energy: -389.349 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.002 local terms energy: -142.619795 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -537.903082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.903082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.433402 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.002 local terms energy: -141.516676 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -539.247002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.247002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.458948 (E_RNA) where: Base-Base interactions energy: -404.167 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.030 local terms energy: -135.262188 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -437.940530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.940530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.290652 (E_RNA) where: Base-Base interactions energy: -327.713 where: short stacking energy: -123.047 Base-Backbone interact. energy: -0.795 local terms energy: -116.782986 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -589.264727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633647 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.002 local terms energy: -161.879620 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -588.312830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774961 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.005 local terms energy: -166.094561 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -588.078147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430247 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.003 local terms energy: -159.809130 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -586.258382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.258382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347701 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.000 local terms energy: -164.369201 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.380 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -564.399684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710120 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.002 local terms energy: -151.553298 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -46.493 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: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -566.255265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.466983 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.005 local terms energy: -136.398281 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -51.075 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -550.969377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.969377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.691393 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.090 local terms energy: -142.847639 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -522.912898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.912898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.511929 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.021 local terms energy: -132.751023 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -493.113708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.113708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903816 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -133.434 Base-Backbone interact. energy: 0.032 local terms energy: -143.117169 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -538.024882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.024882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.889222 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.012 local terms energy: -137.969373 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.339 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -585.073706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.073706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467438 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.006 local terms energy: -157.943614 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -48.269 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -593.441761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.441761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600076 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.001 local terms energy: -156.341492 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -588.261115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419372 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.292 local terms energy: -163.114551 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -51.964 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: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -579.774157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996193 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.001 local terms energy: -156.501421 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -567.172490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976926 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.001 local terms energy: -158.984105 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -568.295391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.295391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.743893 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.042 local terms energy: -156.840340 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.189 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -545.923644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.923644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195137 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.256 local terms energy: -145.419491 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -523.642931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.078967 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.049 local terms energy: -132.575789 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.436 (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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -451.987901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.987901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.927447 (E_RNA) where: Base-Base interactions energy: -343.696 where: short stacking energy: -121.076 Base-Backbone interact. energy: 3.412 local terms energy: -115.643725 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 3.940 (S_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: 459 Temperature: 1.350000 Total energy: -531.402861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.402861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.712983 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -144.462 Base-Backbone interact. energy: -0.012 local terms energy: -141.760994 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -598.833555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.833555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.026475 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.000 local terms energy: -169.911254 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -590.547060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946080 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.015 local terms energy: -160.400812 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.209 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: 460 Temperature: 1.000000 Total energy: -583.292077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.636765 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.001 local terms energy: -154.018917 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -578.786188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494895 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.004 local terms energy: -155.340709 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.857 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -571.191673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.191673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.502692 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.117 local terms energy: -167.169829 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.232 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -565.321201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.321201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.651962 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.243 local terms energy: -147.647661 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -561.584816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.167560 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.014 local terms energy: -160.107600 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.328 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: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -545.611771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.611771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149686 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.003 local terms energy: -154.883240 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -557.135494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.135494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225340 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.001 local terms energy: -147.813319 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -50.786 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: 460 Temperature: 1.350000 Total energy: -442.264306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.264306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.846784 (E_RNA) where: Base-Base interactions energy: -328.353 where: short stacking energy: -123.247 Base-Backbone interact. energy: 4.766 local terms energy: -128.260264 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 9.582 (S_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: 461 Temperature: 0.900000 Total energy: -599.476382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847399 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.075 local terms energy: -172.714223 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -594.811784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199702 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.617 local terms energy: -155.244469 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -586.095605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.433416 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.042 local terms energy: -155.787787 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -583.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407394 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.000 local terms energy: -168.024652 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.489 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -577.968655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150952 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.007 local terms energy: -159.851404 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -565.138140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.138140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429610 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.001 local terms energy: -155.544152 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -561.279943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402352 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.001 local terms energy: -149.282211 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -526.795142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.795142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.351915 (E_RNA) where: Base-Base interactions energy: -383.266 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.009 local terms energy: -144.077603 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -546.195832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230059 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.001 local terms energy: -150.678973 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -456.649280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.649280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.947798 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -129.438 Base-Backbone interact. energy: 3.502 local terms energy: -128.342779 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -596.197759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579998 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.002 local terms energy: -159.680229 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.152 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -597.162665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.162665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232676 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.000 local terms energy: -163.493761 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -587.538382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628144 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.002 local terms energy: -158.769371 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -570.578327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.800453 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.002 local terms energy: -146.710625 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -573.732660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956439 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.004 local terms energy: -145.364124 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -569.557951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.557951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948935 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.002 local terms energy: -150.125891 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -547.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.324202 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.000 local terms energy: -144.698227 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -563.769683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.769683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588398 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.014 local terms energy: -150.138864 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -50.167 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: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -542.614919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.614919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138795 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.123 local terms energy: -134.689185 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -486.404104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.404104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.742804 (E_RNA) where: Base-Base interactions energy: -358.591 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.179 local terms energy: -133.972555 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -593.075741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328222 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.001 local terms energy: -167.025141 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.782 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -592.240336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436812 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.163 local terms energy: -167.244020 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -588.992941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.305025 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.008 local terms energy: -166.751568 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -578.828639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.828639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005407 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -156.725 Base-Backbone interact. energy: 0.187 local terms energy: -163.109821 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -572.930670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554637 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.000 local terms energy: -158.956143 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -555.942873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.942873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216408 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.245 local terms energy: -146.244054 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -46.859 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -561.255987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.255987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.520319 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.240 local terms energy: -143.976165 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -550.420181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.420181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.839752 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.002 local terms energy: -147.472330 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -47.702 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: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -542.245264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.245264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420011 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.002 local terms energy: -132.557497 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.175 (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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -467.187311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.187311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.579382 (E_RNA) where: Base-Base interactions energy: -355.627 where: short stacking energy: -131.300 Base-Backbone interact. energy: 2.069 local terms energy: -115.021742 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -603.392041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.392041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566037 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.000 local terms energy: -166.052632 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -581.668368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056928 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.021 local terms energy: -158.639787 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -575.532508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.651968 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.003 local terms energy: -155.337157 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -581.692770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.978323 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.001 local terms energy: -160.043935 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -50.272 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -571.050957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.050957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217685 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -157.958 Base-Backbone interact. energy: 0.136 local terms energy: -152.659570 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -564.359897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.675758 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.001 local terms energy: -142.263651 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -561.799337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130849 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.008 local terms energy: -154.180178 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -553.540912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908785 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.002 local terms energy: -146.381960 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.506 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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -538.400904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.189358 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.213 local terms energy: -138.972245 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -470.906348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.906348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.103491 (E_RNA) where: Base-Base interactions energy: -353.220 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.018 local terms energy: -119.865090 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -601.574400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637640 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.001 local terms energy: -165.698596 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -51.646 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -592.529857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.529857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683942 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.004 local terms energy: -170.414561 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.729 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -569.253397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755234 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.181 local terms energy: -157.303354 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -567.590792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.590792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885323 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.288 local terms energy: -150.513431 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -572.424977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.681840 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.001 local terms energy: -156.602099 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -566.934226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.934226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487285 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.042 local terms energy: -150.095673 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -558.376061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.376061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551884 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.001 local terms energy: -141.897829 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -559.533384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088703 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.123 local terms energy: -153.588251 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -539.084767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.000190 (E_RNA) where: Base-Base interactions energy: -392.237 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.003 local terms energy: -147.760241 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -50.672 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -449.142146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.142146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.929253 (E_RNA) where: Base-Base interactions energy: -325.489 where: short stacking energy: -122.161 Base-Backbone interact. energy: 0.306 local terms energy: -127.746758 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -595.149830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.149830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187193 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.000 local terms energy: -165.928080 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -588.061612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176927 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.000 local terms energy: -168.714382 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -575.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093246 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.005 local terms energy: -161.442003 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -571.507839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697643 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.003 local terms energy: -153.977930 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -563.083488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225107 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.001 local terms energy: -154.949998 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -551.332598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.332598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.722875 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.631 local terms energy: -146.136630 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -554.281070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.281070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.601351 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.006 local terms energy: -156.402375 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -540.961296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.961296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260123 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.001 local terms energy: -142.742701 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -544.881855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.881855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549672 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.068 local terms energy: -145.764112 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -457.796794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.796794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.420433 (E_RNA) where: Base-Base interactions energy: -331.945 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.356 local terms energy: -133.119164 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 7.624 (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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -595.593429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.593429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731304 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.000 local terms energy: -162.306619 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.163 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: 467 Temperature: 0.950000 Total energy: -591.952555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.952555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100317 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.001 local terms energy: -163.094125 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.195 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -588.891616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971046 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.003 local terms energy: -157.216602 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -567.343464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479383 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.002 local terms energy: -143.267474 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -562.024681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.425696 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.000 local terms energy: -151.093453 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -562.539973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731972 (E_RNA) where: Base-Base interactions energy: -415.073 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.002 local terms energy: -147.657024 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.641 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -557.924308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011256 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.002 local terms energy: -143.871607 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.387 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -540.021118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.021118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.199673 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.001 local terms energy: -147.372435 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -525.675338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.675338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.380142 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.165 local terms energy: -138.089879 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -469.701349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.701349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.802243 (E_RNA) where: Base-Base interactions energy: -340.667 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.025 local terms energy: -133.110226 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -590.312894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518575 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.001 local terms energy: -164.802460 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -594.280717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.280717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426719 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.002 local terms energy: -164.103202 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -591.962347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.962347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.592336 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.005 local terms energy: -165.791429 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -576.583046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975210 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.002 local terms energy: -155.136135 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -571.277416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.655049 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.001 local terms energy: -148.619036 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.143 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -560.127431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.127431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459715 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.224 local terms energy: -148.942464 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -545.974921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239283 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.006 local terms energy: -137.585132 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -547.841585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.045590 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.001 local terms energy: -143.831854 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.894 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: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -549.872867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.872867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100473 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.002 local terms energy: -144.530431 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.055 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: 468 Temperature: 1.350000 Total energy: -444.612433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.612433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.498494 (E_RNA) where: Base-Base interactions energy: -329.737 where: short stacking energy: -128.059 Base-Backbone interact. energy: 2.463 local terms energy: -120.223590 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -593.828847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.046130 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.240 local terms energy: -164.427452 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -50.689 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -581.632562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.632562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008318 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -155.881740 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -578.924812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.924812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201715 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.168 local terms energy: -160.156685 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -576.549973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118323 (E_RNA) where: Base-Base interactions energy: -415.847 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.292 local terms energy: -160.979861 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -570.759920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237045 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.005 local terms energy: -161.794420 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -556.437740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.836748 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.001 local terms energy: -153.699677 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -541.721851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.721851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175783 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -157.238 Base-Backbone interact. energy: 0.096 local terms energy: -132.800523 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -545.038502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.038502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.196388 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.001 local terms energy: -141.448769 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -551.133652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.133652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.308009 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.280 local terms energy: -143.074561 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -470.513456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.513456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.918041 (E_RNA) where: Base-Base interactions energy: -338.692 where: short stacking energy: -127.275 Base-Backbone interact. energy: 0.255 local terms energy: -135.480282 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -594.865241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393518 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.034 local terms energy: -163.889399 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -588.332136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.332136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613379 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.248 local terms energy: -166.486173 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.568 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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -578.602522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.602522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896210 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.064 local terms energy: -157.085693 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -573.552765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.552765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.621607 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.002 local terms energy: -152.755768 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -579.347439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518863 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.444066 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -562.451204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665479 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.007 local terms energy: -147.362182 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -48.709 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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -546.667729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.057697 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.002 local terms energy: -141.875405 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -530.392121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.392121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.767244 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.003 local terms energy: -138.598661 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -553.765307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221883 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.001 local terms energy: -150.287070 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -490.058447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.058447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.714913 (E_RNA) where: Base-Base interactions energy: -363.494 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.092 local terms energy: -129.129617 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 2.656 (S_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: 471 Temperature: 0.900000 Total energy: -592.422398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653376 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.005 local terms energy: -166.353705 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.605 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: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -605.361257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.458383 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.002 local terms energy: -168.869029 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -581.480620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733853 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.001 local terms energy: -158.638709 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.510 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: 471 Temperature: 1.050000 Total energy: -565.540697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.995482 (E_RNA) where: Base-Base interactions energy: -412.303 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.047 local terms energy: -153.645484 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -564.852406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.201992 (E_RNA) where: Base-Base interactions energy: -409.714 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.000 local terms energy: -155.487105 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.466 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -567.816871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.816871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.039506 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.001 local terms energy: -151.414658 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -555.527865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.527865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.785174 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.006 local terms energy: -143.660126 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -554.452596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965682 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.001 local terms energy: -142.142785 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -531.205679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.205679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.493315 (E_RNA) where: Base-Base interactions energy: -394.601 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.160 local terms energy: -143.695972 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -485.857324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.857324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.437333 (E_RNA) where: Base-Base interactions energy: -351.018 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.155 local terms energy: -136.264424 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -598.893570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.893570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.133599 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.001 local terms energy: -159.189111 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -591.055323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699509 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.018 local terms energy: -166.061707 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -580.076407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.076407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332433 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.000 local terms energy: -160.549853 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.438 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: 472 Temperature: 1.050000 Total energy: -568.302594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.302594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319340 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.014 local terms energy: -154.718921 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -47.541 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: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -570.528321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837124 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.001 local terms energy: -156.821839 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -558.709252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157445 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.035 local terms energy: -160.362991 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.878 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -551.773847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.177379 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.005 local terms energy: -152.952789 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.378 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -551.121235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179163 (E_RNA) where: Base-Base interactions energy: -409.827 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.013 local terms energy: -141.339169 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.324 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -525.220955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.269145 (E_RNA) where: Base-Base interactions energy: -390.698 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.032 local terms energy: -136.399207 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -497.124756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.124756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.753548 (E_RNA) where: Base-Base interactions energy: -369.425 where: short stacking energy: -135.364 Base-Backbone interact. energy: 1.338 local terms energy: -129.666449 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -37.454 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -594.697538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.872876 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.002 local terms energy: -166.592071 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -595.781065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.781065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.960508 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.011 local terms energy: -166.180720 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -580.881930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.881930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056536 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.015 local terms energy: -151.992420 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -567.685782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.685782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.793849 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.259 local terms energy: -149.838518 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -571.006145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333497 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.072 local terms energy: -157.021041 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.784 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -568.127847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519778 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.000 local terms energy: -152.549839 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.792 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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -563.080842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356128 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.279 local terms energy: -151.707133 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -527.408228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.408228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.172976 (E_RNA) where: Base-Base interactions energy: -388.110 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.004 local terms energy: -140.058640 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -528.584087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.584087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.936832 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.114 local terms energy: -139.981568 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -509.209191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.209191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.238878 (E_RNA) where: Base-Base interactions energy: -382.222 where: short stacking energy: -143.419 Base-Backbone interact. energy: 1.570 local terms energy: -129.587043 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -594.105399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258987 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.000 local terms energy: -156.683381 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -584.763867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901445 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.000 local terms energy: -158.778474 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -586.839497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332394 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.004 local terms energy: -160.480308 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.313 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: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -561.452973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359540 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.050 local terms energy: -148.201038 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.337 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -571.588574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909982 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.001 local terms energy: -153.624803 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -568.623727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.623727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795806 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.001 local terms energy: -150.084522 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -562.731749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.731749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.270010 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.001 local terms energy: -149.180660 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -532.109992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.109992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.650105 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.013 local terms energy: -133.785283 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -539.341506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.341506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.946211 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.004 local terms energy: -145.660113 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -529.668653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.668653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.918207 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.140 local terms energy: -136.298693 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -594.130858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432595 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.179 local terms energy: -161.109598 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.706 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -581.280498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486212 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.021 local terms energy: -146.107988 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.351 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: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -580.652758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.246211 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.001 local terms energy: -162.317020 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -572.955627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.955627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334389 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.004 local terms energy: -147.110131 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -564.476347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834200 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.013 local terms energy: -146.863785 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -45.751 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -560.662804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.662804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.875066 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.012 local terms energy: -141.549493 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.209 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -554.328644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.328644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874952 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.005 local terms energy: -147.559611 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -46.774 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -542.453208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.453208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802644 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -149.931 Base-Backbone interact. energy: 1.493 local terms energy: -152.408482 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -520.463213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.463213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.396378 (E_RNA) where: Base-Base interactions energy: -384.206 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.019 local terms energy: -138.092478 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -543.291989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.291989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849320 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.003 local terms energy: -153.049347 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -595.035640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.035640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.154212 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.008 local terms energy: -156.894275 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -589.761878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.761878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934051 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.005 local terms energy: -162.433226 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.812 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -581.211840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.211840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507824 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.001 local terms energy: -156.921914 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -567.498140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.498140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892878 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.002 local terms energy: -141.119158 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -48.758 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: 476 Temperature: 1.100000 Total energy: -565.464505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.464505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599959 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.002 local terms energy: -147.319128 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -561.126896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.668041 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.043 local terms energy: -146.643103 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -551.934679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367931 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -155.440 Base-Backbone interact. energy: 0.687 local terms energy: -144.655318 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -538.643349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.968941 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -150.048 Base-Backbone interact. energy: 2.275 local terms energy: -146.823717 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -47.838 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: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -527.592952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.592952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156214 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.002 local terms energy: -134.764766 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -535.524640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.524640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.147624 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -156.134 Base-Backbone interact. energy: 1.387 local terms energy: -139.970674 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -604.305171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.305171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.610890 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.042 local terms energy: -164.628726 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -585.243936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487724 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.351 local terms energy: -153.463240 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -578.308599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.537493 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.001 local terms energy: -161.937232 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.144 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: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -556.592365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.592365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886305 (E_RNA) where: Base-Base interactions energy: -401.724 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.011 local terms energy: -155.151684 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -46.790 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: 477 Temperature: 1.100000 Total energy: -559.103256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.103256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.357587 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.009 local terms energy: -142.870796 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -563.980797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406690 (E_RNA) where: Base-Base interactions energy: -414.006 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.066 local terms energy: -150.334877 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -564.948503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.948503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423057 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.007 local terms energy: -156.566040 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -538.693438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.693438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.883187 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.004 local terms energy: -130.870257 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -514.852725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.852725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.540578 (E_RNA) where: Base-Base interactions energy: -393.725 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.007 local terms energy: -121.808896 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -44.568 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -536.331654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.331654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.965148 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.024 local terms energy: -137.318058 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -603.242193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.242193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537263 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.001 local terms energy: -170.024515 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -52.293 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: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -583.557902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.625203 (E_RNA) where: Base-Base interactions energy: -420.076 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.003 local terms energy: -164.091970 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -577.936588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.081015 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.003 local terms energy: -155.507375 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -554.251586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.251586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701079 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.040 local terms energy: -156.153595 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -46.871 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -561.998138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.998138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.266177 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.292 local terms energy: -151.449708 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -556.341130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.341130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941530 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.007 local terms energy: -146.405378 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -557.697054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.697054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.953199 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.002 local terms energy: -145.221339 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -536.671348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.671348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.259128 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.001 local terms energy: -144.260671 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -43.994 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: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -522.852277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.852277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.049817 (E_RNA) where: Base-Base interactions energy: -385.283 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.016 local terms energy: -137.750125 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -44.465 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -546.931921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.055214 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.016 local terms energy: -144.140317 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -597.017339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.017339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.104496 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.001 local terms energy: -165.646915 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -586.407627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.407627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835317 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.006 local terms energy: -165.824694 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.090 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -580.197393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.197393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.383315 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.003 local terms energy: -154.644925 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -575.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098147 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.001 local terms energy: -161.439630 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -573.210495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340320 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.001 local terms energy: -143.257127 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -563.500117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.500117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337424 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -158.853 Base-Backbone interact. energy: 0.214 local terms energy: -155.660546 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.071 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -550.711200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941279 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.002 local terms energy: -138.095463 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.564 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -539.536612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.536612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.400526 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.003 local terms energy: -140.668475 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -48.549 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -527.781088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.781088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.359021 (E_RNA) where: Base-Base interactions energy: -377.477 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.001 local terms energy: -150.881627 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -538.849041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.849041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.171319 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.122 local terms energy: -131.489147 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -591.799859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388957 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -169.904350 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -596.708090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.708090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117469 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.414 local terms energy: -166.926256 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -584.499610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609220 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.002 local terms energy: -155.434639 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -568.620693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166324 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.086 local terms energy: -159.563783 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -569.161514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.666038 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.240 local terms energy: -151.165156 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.305 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: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -569.510716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789785 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -158.781 Base-Backbone interact. energy: 2.418 local terms energy: -156.229208 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -50.388 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -542.127031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.127031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.426922 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.001 local terms energy: -142.676179 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -546.038196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.038196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.266616 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.158 local terms energy: -146.512452 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -534.079766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.079766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.165105 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.003 local terms energy: -137.213504 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -48.310 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -530.279706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.279706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.819565 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.246 local terms energy: -144.439217 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -595.318533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.318533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.412377 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.055 local terms energy: -157.853997 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.359 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -593.559619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.987779 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.002 local terms energy: -169.065344 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -52.273 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -581.184856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576275 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.009 local terms energy: -147.279121 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -586.281394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.281394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764031 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -156.784804 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -573.994019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150425 (E_RNA) where: Base-Base interactions energy: -415.373 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.164 local terms energy: -158.612890 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -559.670009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.670009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220752 (E_RNA) where: Base-Base interactions energy: -415.561 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.243 local terms energy: -145.823650 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -530.354224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.354224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.391267 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.006 local terms energy: -134.664225 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -544.406581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.943780 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.002 local terms energy: -142.132215 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -546.942022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.942022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.324340 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.001 local terms energy: -142.762708 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -524.874282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.874282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.172348 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.002 local terms energy: -122.521644 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -588.261256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.518706 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.001 local terms energy: -167.451199 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -585.181668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333413 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.000 local terms energy: -158.965283 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -584.821928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924226 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.004 local terms energy: -157.736957 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.499 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -572.199033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.681321 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.005 local terms energy: -160.522227 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -561.559928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876222 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.189 local terms energy: -157.122427 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -561.841939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038709 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.013 local terms energy: -151.608975 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -552.545719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.545719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709334 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.008 local terms energy: -144.215643 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -547.912138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396278 (E_RNA) where: Base-Base interactions energy: -407.279 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.014 local terms energy: -141.119250 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -528.581492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.581492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.652108 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.023 local terms energy: -137.978478 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -527.719421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.719421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.565054 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.001 local terms energy: -129.680776 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -592.581140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.581140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688352 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.005 local terms energy: -166.990608 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -593.169063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.169063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732164 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.002 local terms energy: -165.592729 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -51.161 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -582.651430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145930 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.001 local terms energy: -153.636206 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.085 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: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -568.881250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.881250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.119295 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.001 local terms energy: -145.630691 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -569.380306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.380306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.748486 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.010 local terms energy: -155.668479 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -50.144 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -551.126532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.126532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.471681 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.015 local terms energy: -144.412915 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -47.837 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -554.525962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.884790 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.165 local terms energy: -134.264138 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -48.777 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: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -557.397012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.742195 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.000 local terms energy: -146.712493 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -529.873431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.873431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.268155 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.001 local terms energy: -144.230562 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -530.116807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.116807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.842428 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.198 local terms energy: -137.244358 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -609.604263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.604263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.972451 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.000 local terms energy: -172.262060 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -588.483774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.483774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043360 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.016 local terms energy: -163.243181 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -53.937 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: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -591.965128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148182 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.001 local terms energy: -163.519261 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -565.108585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.452853 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.005 local terms energy: -144.553207 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -566.555493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.895950 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.004 local terms energy: -155.695144 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.934 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: 484 Temperature: 1.150000 Total energy: -555.270830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.270830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.802261 (E_RNA) where: Base-Base interactions energy: -399.126 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.002 local terms energy: -156.673845 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.215 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -553.398379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.398379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.554456 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.001 local terms energy: -147.938358 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -544.611214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.611214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123899 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -147.559 Base-Backbone interact. energy: 0.240 local terms energy: -146.796150 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -532.234937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.234937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.775925 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.280 local terms energy: -140.487889 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -48.814 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: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -528.852065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.498405 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.265 local terms energy: -147.211173 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)