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/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-945c2004/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -252.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947273 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.761 local terms energy: -97.528309 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 18.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -369.844274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317345 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.205 local terms energy: -91.993535 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -406.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729008 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.205 local terms energy: -124.820859 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -338.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236450 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.188 local terms energy: -111.039819 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -381.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965783 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.366 local terms energy: -116.658807 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -408.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929910 (E_RNA) where: Base-Base interactions energy: -311.855 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.199 local terms energy: -105.108528 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.020799 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.649 local terms energy: -121.701564 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -415.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.498917 (E_RNA) where: Base-Base interactions energy: -317.575 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.692 local terms energy: -107.231530 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -364.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943040 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -103.404 Base-Backbone interact. energy: 0.891 local terms energy: -110.260616 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -415.450504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.450504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.753907 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.294 local terms energy: -125.982005 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484808 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.509 local terms energy: -116.738244 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670427 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.998 local terms energy: -137.710039 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -429.842210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463360 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -104.228 Base-Backbone interact. energy: -1.735 local terms energy: -129.282182 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -432.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437674 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -117.490 Base-Backbone interact. energy: 1.317 local terms energy: -130.488070 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -382.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629832 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.989 local terms energy: -125.076070 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -405.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770161 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.200 local terms energy: -119.056149 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 12.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662041 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -96.654 Base-Backbone interact. energy: 5.630 local terms energy: -118.856888 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120063 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.229 local terms energy: -131.803728 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.148119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513071 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.336 local terms energy: -118.839961 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -440.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.701730 (E_RNA) where: Base-Base interactions energy: -319.563 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.193 local terms energy: -131.945603 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 10.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -443.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949716 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.894 local terms energy: -116.944417 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.118464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430474 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.233 local terms energy: -124.824160 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946283 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -115.918 Base-Backbone interact. energy: 6.989 local terms energy: -116.922534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 17.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -492.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279855 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.271 local terms energy: -141.632351 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -468.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244868 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -137.377 Base-Backbone interact. energy: 0.947 local terms energy: -126.931656 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 15.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -474.011324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.433646 (E_RNA) where: Base-Base interactions energy: -353.905 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.232 local terms energy: -131.297115 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 11.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -456.396863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.396863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829296 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -118.384 Base-Backbone interact. energy: 0.765 local terms energy: -129.244204 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242866 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.853 local terms energy: -115.217293 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -389.312328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723128 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.908 local terms energy: -111.107084 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482397 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.419 local terms energy: -143.143270 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -498.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438709 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.073 local terms energy: -122.872578 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -36.579 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: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -449.303872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.303872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.903304 (E_RNA) where: Base-Base interactions energy: -328.982 where: short stacking energy: -130.882 Base-Backbone interact. energy: -1.018 local terms energy: -127.903541 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -482.450243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.450243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401646 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -134.398 Base-Backbone interact. energy: 1.988 local terms energy: -128.779766 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851475 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.393 local terms energy: -118.211020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -444.062113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074841 (E_RNA) where: Base-Base interactions energy: -323.403 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.676 local terms energy: -131.995307 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 12.013 (S_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: 9 Temperature: 1.300000 Total energy: -450.464398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.464398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.021595 (E_RNA) where: Base-Base interactions energy: -334.244 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.731 local terms energy: -123.047232 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -384.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400079 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.830 local terms energy: -125.068523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -523.717892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.717892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.188806 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.270 local terms energy: -128.867522 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -492.380132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222826 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.490 local terms energy: -132.719956 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -527.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782986 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.542 local terms energy: -139.438562 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -457.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101405 (E_RNA) where: Base-Base interactions energy: -337.816 where: short stacking energy: -127.513 Base-Backbone interact. energy: 4.898 local terms energy: -135.183295 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 10.985 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -498.685926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.685926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.096712 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.492 local terms energy: -141.445354 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -394.150817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.150817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.282551 (E_RNA) where: Base-Base interactions energy: -293.444 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.811 local terms energy: -106.027827 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -416.630745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.630745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442900 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.630 local terms energy: -115.309814 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 13.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -432.233983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.233983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.372403 (E_RNA) where: Base-Base interactions energy: -322.371 where: short stacking energy: -126.797 Base-Backbone interact. energy: -0.395 local terms energy: -116.605794 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -384.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577039 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.206 local terms energy: -124.328196 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 10.976 (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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -540.831534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.952459 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.240 local terms energy: -135.523525 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -554.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447401 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.229 local terms energy: -150.247028 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -490.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292725 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -138.047 Base-Backbone interact. energy: -0.172 local terms energy: -125.513885 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -500.116614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.116614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.090291 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.334 local terms energy: -136.207331 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -439.734987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.734987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.820416 (E_RNA) where: Base-Base interactions energy: -319.335 where: short stacking energy: -129.733 Base-Backbone interact. energy: 0.694 local terms energy: -131.179262 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -34.353 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -442.966415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.966415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.287997 (E_RNA) where: Base-Base interactions energy: -334.966 where: short stacking energy: -117.169 Base-Backbone interact. energy: 1.034 local terms energy: -120.356203 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -389.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.849652 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -107.298 Base-Backbone interact. energy: 1.653 local terms energy: -120.331882 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -429.968862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.968862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.798221 (E_RNA) where: Base-Base interactions energy: -323.079 where: short stacking energy: -122.669 Base-Backbone interact. energy: -0.586 local terms energy: -118.637700 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 11.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -380.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.489498 (E_RNA) where: Base-Base interactions energy: -284.786 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.253 local terms energy: -108.450184 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 12.748 (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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -536.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567305 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.232 local terms energy: -128.063888 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -549.398865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645755 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.394 local terms energy: -148.573472 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -519.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915445 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.359 local terms energy: -146.289433 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -477.338018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.338018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.589068 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.230 local terms energy: -120.188024 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -446.398731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.398731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.172740 (E_RNA) where: Base-Base interactions energy: -330.328 where: short stacking energy: -131.263 Base-Backbone interact. energy: -1.648 local terms energy: -121.196759 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 6.774 (S_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: 12 Temperature: 1.150000 Total energy: -420.721452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.721452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.158284 (E_RNA) where: Base-Base interactions energy: -310.006 where: short stacking energy: -122.275 Base-Backbone interact. energy: -0.482 local terms energy: -122.670410 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -33.786 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -440.691582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.691582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.766651 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.661 local terms energy: -127.307234 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.891396 (E_RNA) where: Base-Base interactions energy: -290.198 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.047 local terms energy: -113.646813 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -442.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786629 (E_RNA) where: Base-Base interactions energy: -324.843 where: short stacking energy: -122.437 Base-Backbone interact. energy: 1.134 local terms energy: -126.077630 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -379.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341110 (E_RNA) where: Base-Base interactions energy: -293.798 where: short stacking energy: -114.391 Base-Backbone interact. energy: 1.838 local terms energy: -98.381270 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -539.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.757160 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.047 local terms energy: -132.958740 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -537.996739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408707 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.653 local terms energy: -149.621115 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -531.146958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.146958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.459175 (E_RNA) where: Base-Base interactions energy: -387.148 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.664 local terms energy: -145.646879 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 2.312 (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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -479.139198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.139198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981240 (E_RNA) where: Base-Base interactions energy: -359.202 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.997 local terms energy: -127.579288 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -459.242754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.242754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724591 (E_RNA) where: Base-Base interactions energy: -336.825 where: short stacking energy: -131.315 Base-Backbone interact. energy: -0.825 local terms energy: -129.074064 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -446.569064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.569064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.642832 (E_RNA) where: Base-Base interactions energy: -318.916 where: short stacking energy: -117.396 Base-Backbone interact. energy: 0.980 local terms energy: -138.468864 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 9.074 (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: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -424.671187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.671187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.944366 (E_RNA) where: Base-Base interactions energy: -328.298 where: short stacking energy: -128.784 Base-Backbone interact. energy: 0.839 local terms energy: -110.485890 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 13.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410847 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.270 local terms energy: -125.506356 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -363.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985852 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.341 local terms energy: -100.750462 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -378.535194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199733 (E_RNA) where: Base-Base interactions energy: -288.000 where: short stacking energy: -110.197 Base-Backbone interact. energy: 1.887 local terms energy: -102.362523 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -538.172133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.172133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264945 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.609 local terms energy: -154.446790 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -542.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661760 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -144.536 Base-Backbone interact. energy: 0.951 local terms energy: -136.923873 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -36.805 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -539.675005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.675005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898350 (E_RNA) where: Base-Base interactions energy: -399.584 where: short stacking energy: -150.237 Base-Backbone interact. energy: -1.012 local terms energy: -141.302233 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -43.042 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -483.083248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.083248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.020901 (E_RNA) where: Base-Base interactions energy: -362.296 where: short stacking energy: -136.642 Base-Backbone interact. energy: 1.424 local terms energy: -128.440817 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -456.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.132271 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.848 local terms energy: -128.011035 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -449.580090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.580090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043438 (E_RNA) where: Base-Base interactions energy: -332.908 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.098 local terms energy: -121.037628 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -484.844917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.844917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.992408 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.390 local terms energy: -140.368470 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -425.625082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.625082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.603832 (E_RNA) where: Base-Base interactions energy: -314.252 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.761 local terms energy: -124.591399 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 13.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -413.202512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.202512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.614100 (E_RNA) where: Base-Base interactions energy: -296.479 where: short stacking energy: -115.967 Base-Backbone interact. energy: 0.427 local terms energy: -125.562202 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -347.436082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.436082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.732142 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.569 local terms energy: -93.141698 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -542.012502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.012502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678865 (E_RNA) where: Base-Base interactions energy: -391.713 where: short stacking energy: -151.411 Base-Backbone interact. energy: -1.041 local terms energy: -155.924718 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -553.249134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.594580 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.146 local terms energy: -140.837466 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -534.028971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.028971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.006023 (E_RNA) where: Base-Base interactions energy: -389.973 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.454 local terms energy: -146.622790 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 2.977 (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: 15 Temperature: 1.050000 Total energy: -503.364811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.364811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.769460 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.727 local terms energy: -124.090758 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -34.499 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: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -447.906128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.906128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.732142 (E_RNA) where: Base-Base interactions energy: -328.259 where: short stacking energy: -124.984 Base-Backbone interact. energy: 1.012 local terms energy: -127.484765 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -29.836 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: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -490.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908017 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -132.252 Base-Backbone interact. energy: 0.696 local terms energy: -140.875193 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -432.266032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.266032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.951536 (E_RNA) where: Base-Base interactions energy: -311.888 where: short stacking energy: -123.907 Base-Backbone interact. energy: -0.130 local terms energy: -124.933490 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -405.068780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.068780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.266871 (E_RNA) where: Base-Base interactions energy: -291.317 where: short stacking energy: -109.391 Base-Backbone interact. energy: 0.673 local terms energy: -121.622865 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -464.310722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.310722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.526060 (E_RNA) where: Base-Base interactions energy: -340.720 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.098 local terms energy: -126.708114 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -332.412757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.412757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.219320 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.822 local terms energy: -103.782316 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -559.803908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973229 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.152 local terms energy: -156.121471 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -532.337044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.337044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525042 (E_RNA) where: Base-Base interactions energy: -394.167 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.719 local terms energy: -139.639061 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 2.188 (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: 16 Temperature: 1.000000 Total energy: -520.455563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.455563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.474741 (E_RNA) where: Base-Base interactions energy: -381.452 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.199 local terms energy: -140.823500 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 2.019 (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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -515.159419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.159419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.690123 (E_RNA) where: Base-Base interactions energy: -390.834 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.513 local terms energy: -131.345280 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -487.839913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.839913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727045 (E_RNA) where: Base-Base interactions energy: -365.709 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.093 local terms energy: -126.925108 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -464.696922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.696922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.203572 (E_RNA) where: Base-Base interactions energy: -341.498 where: short stacking energy: -133.939 Base-Backbone interact. energy: 2.000 local terms energy: -137.705938 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 12.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -455.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.603511 (E_RNA) where: Base-Base interactions energy: -340.438 where: short stacking energy: -132.820 Base-Backbone interact. energy: 0.227 local terms energy: -127.392534 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 11.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -402.181275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.181275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.719147 (E_RNA) where: Base-Base interactions energy: -289.278 where: short stacking energy: -112.081 Base-Backbone interact. energy: -0.108 local terms energy: -119.332493 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 6.538 (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: 16 Temperature: 1.300000 Total energy: -471.946532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.946532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.568094 (E_RNA) where: Base-Base interactions energy: -354.666 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.585 local terms energy: -121.317545 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -299.153914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.153914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.138932 (E_RNA) where: Base-Base interactions energy: -219.573 where: short stacking energy: -79.526 Base-Backbone interact. energy: -1.829 local terms energy: -97.736750 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 19.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -564.692599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019087 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.407 local terms energy: -145.182460 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -528.567775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.567775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.704943 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -143.402 Base-Backbone interact. energy: -1.313 local terms energy: -148.679176 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -528.294332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.294332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.923155 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -141.535 Base-Backbone interact. energy: -1.850 local terms energy: -146.669221 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -505.757220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097717 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.093 local terms energy: -134.766932 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -496.359897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.494696 (E_RNA) where: Base-Base interactions energy: -372.999 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.048 local terms energy: -128.447618 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -33.082 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -446.906481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.906481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.025323 (E_RNA) where: Base-Base interactions energy: -330.985 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.093 local terms energy: -120.947618 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -457.195718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.195718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.382139 (E_RNA) where: Base-Base interactions energy: -352.154 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.506 local terms energy: -110.722389 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -487.991421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357972 (E_RNA) where: Base-Base interactions energy: -352.150 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.786 local terms energy: -140.421474 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -410.518989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.518989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.083698 (E_RNA) where: Base-Base interactions energy: -297.994 where: short stacking energy: -104.587 Base-Backbone interact. energy: -0.150 local terms energy: -119.939966 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -361.517150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.517150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388409 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.761 local terms energy: -109.688919 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -560.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883360 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.647 local terms energy: -147.937194 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -520.144194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.144194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.134649 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.531 local terms energy: -140.509636 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -528.580513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.580513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.099267 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.721 local terms energy: -142.626436 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -38.229 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -484.021650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.021650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.901101 (E_RNA) where: Base-Base interactions energy: -359.926 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.041 local terms energy: -132.934350 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -501.903086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.903086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.487662 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -144.032 Base-Backbone interact. energy: 1.027 local terms energy: -134.346162 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -440.927568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.927568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.894497 (E_RNA) where: Base-Base interactions energy: -327.132 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.053 local terms energy: -117.709777 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -30.413 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: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -486.570212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.570212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.011245 (E_RNA) where: Base-Base interactions energy: -359.249 where: short stacking energy: -138.938 Base-Backbone interact. energy: 0.015 local terms energy: -129.777670 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -459.850429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.850429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.656496 (E_RNA) where: Base-Base interactions energy: -336.460 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.341 local terms energy: -129.854940 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -410.133153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.133153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.054750 (E_RNA) where: Base-Base interactions energy: -297.387 where: short stacking energy: -111.122 Base-Backbone interact. energy: 1.248 local terms energy: -119.915544 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -363.678400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.678400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.437798 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -96.417 Base-Backbone interact. energy: 0.636 local terms energy: -109.690503 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 9.759 (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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -559.320741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607295 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.290 local terms energy: -145.430514 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -39.992 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: 19 Temperature: 0.950000 Total energy: -541.005977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.005977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.753256 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.608 local terms energy: -141.550564 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 2.747 (S_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: 19 Temperature: 1.000000 Total energy: -521.568718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.568718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.456760 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -143.614 Base-Backbone interact. energy: -1.182 local terms energy: -141.830400 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 6.888 (S_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: 19 Temperature: 1.050000 Total energy: -516.601199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.601199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.070615 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -143.259 Base-Backbone interact. energy: -1.324 local terms energy: -140.803318 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -480.843163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.843163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.022116 (E_RNA) where: Base-Base interactions energy: -357.634 where: short stacking energy: -131.313 Base-Backbone interact. energy: -0.136 local terms energy: -129.251846 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -511.194723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382593 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.016 local terms energy: -137.579444 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -438.535568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.535568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.828266 (E_RNA) where: Base-Base interactions energy: -321.588 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.114 local terms energy: -121.125699 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -464.382570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.382570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.839978 (E_RNA) where: Base-Base interactions energy: -340.443 where: short stacking energy: -123.580 Base-Backbone interact. energy: -0.564 local terms energy: -125.833199 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -424.938899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.938899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.998903 (E_RNA) where: Base-Base interactions energy: -314.903 where: short stacking energy: -108.777 Base-Backbone interact. energy: 1.769 local terms energy: -115.864881 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -26.659 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -390.980594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.980594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.688344 (E_RNA) where: Base-Base interactions energy: -289.575 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.346 local terms energy: -109.766832 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -561.880793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.880793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031073 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.497 local terms energy: -146.985413 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -40.122 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: 20 Temperature: 0.950000 Total energy: -537.186132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.477631 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -152.392 Base-Backbone interact. energy: 1.502 local terms energy: -139.212293 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -519.035123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.035123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.977013 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.307 local terms energy: -150.038601 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 3.942 (S_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: 20 Temperature: 1.050000 Total energy: -514.057946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.057946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031346 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.494 local terms energy: -140.176903 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -508.748200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.748200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.863034 (E_RNA) where: Base-Base interactions energy: -378.167 where: short stacking energy: -146.416 Base-Backbone interact. energy: 0.395 local terms energy: -135.090808 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -459.240047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.240047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.343570 (E_RNA) where: Base-Base interactions energy: -333.034 where: short stacking energy: -131.648 Base-Backbone interact. energy: -1.008 local terms energy: -132.302305 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -32.124 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -464.070820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.070820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.437489 (E_RNA) where: Base-Base interactions energy: -352.110 where: short stacking energy: -130.059 Base-Backbone interact. energy: -0.627 local terms energy: -112.700511 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -431.163174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.163174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.103857 (E_RNA) where: Base-Base interactions energy: -325.820 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.084 local terms energy: -109.199940 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -410.948903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.948903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.038405 (E_RNA) where: Base-Base interactions energy: -310.248 where: short stacking energy: -116.271 Base-Backbone interact. energy: -0.865 local terms energy: -110.925869 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 11.090 (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: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -419.520527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.520527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.330753 (E_RNA) where: Base-Base interactions energy: -323.630 where: short stacking energy: -110.415 Base-Backbone interact. energy: -0.350 local terms energy: -97.350379 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -565.720007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855663 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.278 local terms energy: -146.522852 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -549.510583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.420726 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.365 local terms energy: -143.677431 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 1.910 (S_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: 21 Temperature: 1.000000 Total energy: -522.407806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.407806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.755490 (E_RNA) where: Base-Base interactions energy: -369.836 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.399 local terms energy: -155.520077 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -517.167640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.167640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.573050 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.181 local terms energy: -133.480743 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 2.405 (S_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: 21 Temperature: 1.100000 Total energy: -510.797658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.797658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.951746 (E_RNA) where: Base-Base interactions energy: -369.766 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.867 local terms energy: -145.319215 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -455.219836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.219836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.290667 (E_RNA) where: Base-Base interactions energy: -326.710 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.549 local terms energy: -139.031264 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 11.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -476.082680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.082680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.243642 (E_RNA) where: Base-Base interactions energy: -348.138 where: short stacking energy: -125.616 Base-Backbone interact. energy: 0.605 local terms energy: -134.710791 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -482.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.816552 (E_RNA) where: Base-Base interactions energy: -353.050 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.700 local terms energy: -130.066952 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -439.474011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.474011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.629469 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.261 local terms energy: -125.857301 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -403.464339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.464339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.083194 (E_RNA) where: Base-Base interactions energy: -300.862 where: short stacking energy: -98.688 Base-Backbone interact. energy: -0.004 local terms energy: -111.216415 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -562.809632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052953 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.380 local terms energy: -144.665309 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -42.262 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -548.960913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.960913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293016 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.196 local terms energy: -148.861328 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -41.454 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -535.810794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.810794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.729802 (E_RNA) where: Base-Base interactions energy: -392.722 where: short stacking energy: -146.956 Base-Backbone interact. energy: 0.008 local terms energy: -146.015824 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 2.919 (S_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: 22 Temperature: 1.050000 Total energy: -510.727784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.727784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.177432 (E_RNA) where: Base-Base interactions energy: -380.497 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.531 local terms energy: -132.149262 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -517.103838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.103838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.907645 (E_RNA) where: Base-Base interactions energy: -383.639 where: short stacking energy: -142.366 Base-Backbone interact. energy: 0.109 local terms energy: -136.376960 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 2.804 (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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -464.465201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.465201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.923071 (E_RNA) where: Base-Base interactions energy: -340.964 where: short stacking energy: -129.598 Base-Backbone interact. energy: -0.853 local terms energy: -139.106308 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 16.458 (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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -501.881371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.881371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.418674 (E_RNA) where: Base-Base interactions energy: -385.925 where: short stacking energy: -143.669 Base-Backbone interact. energy: 2.445 local terms energy: -118.939143 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -38.704 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: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -457.495271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.495271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.193346 (E_RNA) where: Base-Base interactions energy: -343.123 where: short stacking energy: -134.811 Base-Backbone interact. energy: 1.955 local terms energy: -122.025462 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -448.954685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.954685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.617580 (E_RNA) where: Base-Base interactions energy: -337.097 where: short stacking energy: -129.735 Base-Backbone interact. energy: -0.464 local terms energy: -117.056219 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -420.195174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.195174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.806553 (E_RNA) where: Base-Base interactions energy: -312.381 where: short stacking energy: -106.688 Base-Backbone interact. energy: 2.633 local terms energy: -122.058504 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 11.611 (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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -576.781984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005362 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.318 local terms energy: -155.692059 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -553.576463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.576463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972397 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.851 local terms energy: -152.995752 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -529.177479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.177479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.297556 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -143.020 Base-Backbone interact. energy: -1.119 local terms energy: -145.167614 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -510.381885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.381885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.076992 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -145.017 Base-Backbone interact. energy: 0.377 local terms energy: -139.232726 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -513.672247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.672247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.985917 (E_RNA) where: Base-Base interactions energy: -370.457 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.731 local terms energy: -148.798243 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -508.987223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.987223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.434273 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.311 local terms energy: -135.808525 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -447.692535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.692535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.543000 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.670 local terms energy: -136.448424 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -527.991471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.991471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.385132 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.175 local terms energy: -137.175878 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -38.060 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -455.552047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.552047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.858266 (E_RNA) where: Base-Base interactions energy: -338.709 where: short stacking energy: -129.076 Base-Backbone interact. energy: -0.465 local terms energy: -124.683354 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -412.313966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.313966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.980829 (E_RNA) where: Base-Base interactions energy: -289.488 where: short stacking energy: -113.016 Base-Backbone interact. energy: -0.919 local terms energy: -130.573863 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -563.862111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977743 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.265 local terms energy: -147.023657 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -553.230678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.230678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417464 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.169 local terms energy: -146.219800 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -41.168 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: 24 Temperature: 1.000000 Total energy: -533.108574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.108574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.350926 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -147.719 Base-Backbone interact. energy: 2.967 local terms energy: -143.513765 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -39.235 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.462063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.462063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.681071 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.444 local terms energy: -132.705612 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -505.744969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.744969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.869468 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -140.249 Base-Backbone interact. energy: 0.516 local terms energy: -133.212168 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 1.124 (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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -505.642990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.642990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.321095 (E_RNA) where: Base-Base interactions energy: -374.774 where: short stacking energy: -142.767 Base-Backbone interact. energy: -2.100 local terms energy: -133.446466 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -515.356408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.356408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.867649 (E_RNA) where: Base-Base interactions energy: -387.937 where: short stacking energy: -143.534 Base-Backbone interact. energy: 1.123 local terms energy: -130.053522 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -451.528509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.528509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.725459 (E_RNA) where: Base-Base interactions energy: -331.223 where: short stacking energy: -122.411 Base-Backbone interact. energy: -0.828 local terms energy: -129.674565 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -457.728498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.728498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.616472 (E_RNA) where: Base-Base interactions energy: -339.678 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.061 local terms energy: -123.877979 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -407.497743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.497743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.911001 (E_RNA) where: Base-Base interactions energy: -299.754 where: short stacking energy: -112.502 Base-Backbone interact. energy: -1.025 local terms energy: -119.131966 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -564.790280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218812 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.142 local terms energy: -154.100524 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -538.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988556 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.243 local terms energy: -154.376830 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -531.434233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.223904 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -146.250 Base-Backbone interact. energy: 1.051 local terms energy: -143.476868 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 5.790 (S_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: 25 Temperature: 1.050000 Total energy: -527.764965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.764965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053441 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.975 local terms energy: -127.380542 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -499.588896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.588896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643501 (E_RNA) where: Base-Base interactions energy: -376.762 where: short stacking energy: -133.337 Base-Backbone interact. energy: 1.886 local terms energy: -127.767002 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -528.158924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.158924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.589631 (E_RNA) where: Base-Base interactions energy: -385.556 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.329 local terms energy: -143.704732 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -470.966584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.966584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.383685 (E_RNA) where: Base-Base interactions energy: -353.779 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.579 local terms energy: -124.025583 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -482.112530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.112530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.036715 (E_RNA) where: Base-Base interactions energy: -353.254 where: short stacking energy: -125.454 Base-Backbone interact. energy: 1.068 local terms energy: -131.850597 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -446.333120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.333120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.765027 (E_RNA) where: Base-Base interactions energy: -341.425 where: short stacking energy: -129.841 Base-Backbone interact. energy: -1.282 local terms energy: -113.057982 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -411.153877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.153877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.151588 (E_RNA) where: Base-Base interactions energy: -310.117 where: short stacking energy: -115.502 Base-Backbone interact. energy: 4.240 local terms energy: -111.274601 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -577.611131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713562 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -161.853 Base-Backbone interact. energy: 0.122 local terms energy: -149.017273 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -550.223999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411670 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -148.225 Base-Backbone interact. energy: 0.849 local terms energy: -149.813042 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -37.404 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: 26 Temperature: 1.000000 Total energy: -537.984521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.984521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.044482 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -146.022 Base-Backbone interact. energy: -0.108 local terms energy: -150.426165 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 5.060 (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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -527.636419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.636419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042045 (E_RNA) where: Base-Base interactions energy: -397.440 where: short stacking energy: -147.052 Base-Backbone interact. energy: 2.609 local terms energy: -134.477182 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -532.988226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124582 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -150.206 Base-Backbone interact. energy: 1.765 local terms energy: -136.665439 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -488.109759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.109759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.090038 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -131.384 Base-Backbone interact. energy: -1.391 local terms energy: -129.808027 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -474.747800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.747800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.418758 (E_RNA) where: Base-Base interactions energy: -342.720 where: short stacking energy: -128.951 Base-Backbone interact. energy: -0.923 local terms energy: -135.776006 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -489.068509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.983773 (E_RNA) where: Base-Base interactions energy: -365.034 where: short stacking energy: -142.486 Base-Backbone interact. energy: -1.172 local terms energy: -128.777507 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -451.082274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.082274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.688228 (E_RNA) where: Base-Base interactions energy: -334.674 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.627 local terms energy: -121.387205 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -415.464208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.464208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.695490 (E_RNA) where: Base-Base interactions energy: -318.926 where: short stacking energy: -124.775 Base-Backbone interact. energy: -0.135 local terms energy: -106.634976 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 10.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -565.328276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359783 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.262 local terms energy: -140.940291 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -540.406711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.406711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643982 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -148.753 Base-Backbone interact. energy: 2.825 local terms energy: -154.073424 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -534.148825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.432757 (E_RNA) where: Base-Base interactions energy: -393.185 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.108 local terms energy: -143.139524 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -547.451488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.451488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.587952 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -150.802 Base-Backbone interact. energy: 4.091 local terms energy: -134.308140 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -514.107263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.107263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.257477 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.128 local terms energy: -130.749967 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 2.150 (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: 27 Temperature: 1.150000 Total energy: -490.175146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.175146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.073233 (E_RNA) where: Base-Base interactions energy: -361.332 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.407 local terms energy: -132.334905 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 3.898 (S_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: 27 Temperature: 1.200000 Total energy: -483.177674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.177674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.822040 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.983 local terms energy: -115.141467 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 6.644 (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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -424.647308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.647308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.051355 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -113.184 Base-Backbone interact. energy: -1.591 local terms energy: -123.248616 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -474.838126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.838126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.952030 (E_RNA) where: Base-Base interactions energy: -352.472 where: short stacking energy: -130.902 Base-Backbone interact. energy: 0.676 local terms energy: -128.155877 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -411.841140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.841140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.632442 (E_RNA) where: Base-Base interactions energy: -310.980 where: short stacking energy: -112.475 Base-Backbone interact. energy: -1.479 local terms energy: -106.173396 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -550.136328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163160 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.522 local terms energy: -151.801501 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -572.412727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.412727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415306 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.094 local terms energy: -168.177842 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -550.058658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.058658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.487500 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.140 local terms energy: -142.201701 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -531.452617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.452617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.192033 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.184 local terms energy: -145.443209 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -40.721 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: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -519.880959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.734125 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -148.818 Base-Backbone interact. energy: 0.319 local terms energy: -143.110331 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -472.625824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.625824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991160 (E_RNA) where: Base-Base interactions energy: -352.520 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.091 local terms energy: -125.380055 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -36.550 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -491.686708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.686708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.183359 (E_RNA) where: Base-Base interactions energy: -364.676 where: short stacking energy: -142.629 Base-Backbone interact. energy: -1.363 local terms energy: -134.144260 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -421.154524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.154524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.223701 (E_RNA) where: Base-Base interactions energy: -315.603 where: short stacking energy: -121.167 Base-Backbone interact. energy: -1.730 local terms energy: -117.890746 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -486.667708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.667708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005615 (E_RNA) where: Base-Base interactions energy: -354.515 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.942 local terms energy: -135.548597 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -405.025245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.025245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.421253 (E_RNA) where: Base-Base interactions energy: -304.211 where: short stacking energy: -109.502 Base-Backbone interact. energy: 4.045 local terms energy: -111.254948 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 6.396 (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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -550.983941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613941 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -150.741 Base-Backbone interact. energy: 0.693 local terms energy: -148.910312 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -40.479 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -574.699007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897403 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -158.080 Base-Backbone interact. energy: 0.523 local terms energy: -147.172701 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -542.610411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.610411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.886353 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -154.627 Base-Backbone interact. energy: 0.134 local terms energy: -145.441126 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -546.019791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.461142 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.368 local terms energy: -148.093763 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -526.003563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.355868 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.240 local terms energy: -144.447525 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -509.774800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.774800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.854383 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -148.111 Base-Backbone interact. energy: -1.760 local terms energy: -128.642603 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -468.033619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.033619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.304990 (E_RNA) where: Base-Base interactions energy: -342.478 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.240 local terms energy: -129.586617 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 4.271 (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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -453.551144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.551144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549382 (E_RNA) where: Base-Base interactions energy: -324.456 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.611 local terms energy: -137.481862 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 8.998 (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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -435.347266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.347266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.746126 (E_RNA) where: Base-Base interactions energy: -332.970 where: short stacking energy: -123.675 Base-Backbone interact. energy: -0.548 local terms energy: -110.228182 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 8.399 (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: 29 Temperature: 1.350000 Total energy: -410.590909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.590909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.916696 (E_RNA) where: Base-Base interactions energy: -313.450 where: short stacking energy: -111.389 Base-Backbone interact. energy: 1.190 local terms energy: -103.657336 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -580.631221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780246 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -163.184 Base-Backbone interact. energy: 0.304 local terms energy: -158.808840 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -549.548897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.548897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.167290 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -149.517 Base-Backbone interact. energy: 2.409 local terms energy: -152.379996 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -551.338876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.338876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490510 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.520 local terms energy: -145.655462 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -535.358402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.358402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707383 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.015 local terms energy: -147.735299 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -528.819086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.819086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.180231 (E_RNA) where: Base-Base interactions energy: -397.243 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.431 local terms energy: -136.505929 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -512.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.596280 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -139.738 Base-Backbone interact. energy: 0.095 local terms energy: -148.278014 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -448.300118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.300118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.684771 (E_RNA) where: Base-Base interactions energy: -334.117 where: short stacking energy: -131.369 Base-Backbone interact. energy: 1.515 local terms energy: -121.608362 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -469.199089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.199089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.100741 (E_RNA) where: Base-Base interactions energy: -342.238 where: short stacking energy: -118.414 Base-Backbone interact. energy: -1.472 local terms energy: -132.390482 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 6.902 (S_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: -429.762307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.762307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.879283 (E_RNA) where: Base-Base interactions energy: -319.650 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.276 local terms energy: -130.953469 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 21.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -391.118270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.118270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.279018 (E_RNA) where: Base-Base interactions energy: -293.970 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.530 local terms energy: -103.778831 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -583.188680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288700 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.097 local terms energy: -158.129400 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -544.518495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.518495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518480 (E_RNA) where: Base-Base interactions energy: -401.751 where: short stacking energy: -148.838 Base-Backbone interact. energy: 3.545 local terms energy: -148.311623 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -541.617621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386417 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -151.094 Base-Backbone interact. energy: 1.304 local terms energy: -137.153055 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -41.771 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -522.175398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.680898 (E_RNA) where: Base-Base interactions energy: -382.330 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.265 local terms energy: -142.086212 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -524.224192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.890132 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.297 local terms energy: -132.075362 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 3.666 (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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -512.407028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.407028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.544729 (E_RNA) where: Base-Base interactions energy: -381.736 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.716 local terms energy: -135.092881 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -486.607878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.607878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.529848 (E_RNA) where: Base-Base interactions energy: -367.397 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.019 local terms energy: -124.113105 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -470.515304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.515304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.797100 (E_RNA) where: Base-Base interactions energy: -346.777 where: short stacking energy: -125.544 Base-Backbone interact. energy: 1.388 local terms energy: -127.407632 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -36.768 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -425.524924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.524924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.274370 (E_RNA) where: Base-Base interactions energy: -317.294 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.302 local terms energy: -118.678150 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -393.820685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.820685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.666448 (E_RNA) where: Base-Base interactions energy: -307.805 where: short stacking energy: -117.435 Base-Backbone interact. energy: -0.655 local terms energy: -89.206142 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 3.846 (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: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -585.994826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.050220 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.148 local terms energy: -159.818546 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -539.261125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.261125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.460573 (E_RNA) where: Base-Base interactions energy: -388.255 where: short stacking energy: -151.395 Base-Backbone interact. energy: 0.278 local terms energy: -152.483988 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 1.199 (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: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -531.233504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.233504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.416353 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.068 local terms energy: -144.033132 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -529.886929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.886929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.290006 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -145.900 Base-Backbone interact. energy: 1.680 local terms energy: -142.680803 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -528.564780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.564780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092865 (E_RNA) where: Base-Base interactions energy: -397.536 where: short stacking energy: -147.055 Base-Backbone interact. energy: 2.156 local terms energy: -133.712212 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -516.573260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.573260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.530008 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.115 local terms energy: -136.188853 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 2.957 (S_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: 32 Temperature: 1.200000 Total energy: -477.839154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.839154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.703156 (E_RNA) where: Base-Base interactions energy: -356.920 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.050 local terms energy: -121.733713 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -38.407 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: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -485.574762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.574762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.996712 (E_RNA) where: Base-Base interactions energy: -359.849 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.096 local terms energy: -134.052015 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 8.422 (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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -424.834664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.834664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.138090 (E_RNA) where: Base-Base interactions energy: -316.198 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.254 local terms energy: -112.685782 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -423.314391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.314391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.741161 (E_RNA) where: Base-Base interactions energy: -317.154 where: short stacking energy: -118.825 Base-Backbone interact. energy: -1.270 local terms energy: -115.317321 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -583.988852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.988852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210125 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.730 local terms energy: -155.119892 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -551.340849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.340849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.881537 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.016 local terms energy: -155.506245 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -528.174824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.174824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.925982 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -155.140 Base-Backbone interact. energy: 0.800 local terms energy: -145.158795 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -526.944717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.944717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.113885 (E_RNA) where: Base-Base interactions energy: -396.827 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.354 local terms energy: -129.932462 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -509.337744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.337744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.459732 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.359 local terms energy: -128.907154 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -515.485578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.889661 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.035 local terms energy: -134.121287 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -478.261660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.261660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.741527 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.305 local terms energy: -128.134466 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -36.732 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: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -543.519716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.519716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.618760 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.088 local terms energy: -139.346685 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -384.982985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.982985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.857288 (E_RNA) where: Base-Base interactions energy: -278.632 where: short stacking energy: -99.488 Base-Backbone interact. energy: 4.000 local terms energy: -117.224788 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 6.874 (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: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -426.408872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.408872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.467377 (E_RNA) where: Base-Base interactions energy: -302.936 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.543 local terms energy: -131.988534 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 9.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -559.057555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.057555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435693 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -151.189 Base-Backbone interact. energy: 1.503 local terms energy: -159.777095 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -573.864524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.864524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124490 (E_RNA) where: Base-Base interactions energy: -427.091 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.242 local terms energy: -147.100841 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -520.531575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.531575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395599 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.489 local terms energy: -143.368673 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 6.864 (S_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: 34 Temperature: 1.050000 Total energy: -533.612279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.523642 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -144.014 Base-Backbone interact. energy: 2.554 local terms energy: -145.233871 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -525.595818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.595818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.360162 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.545 local terms energy: -138.225856 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -489.469175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.469175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.851996 (E_RNA) where: Base-Base interactions energy: -361.004 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.286 local terms energy: -132.562733 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -567.886915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091554 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.001 local terms energy: -142.108961 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -47.719 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: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -476.583762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.583762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.864745 (E_RNA) where: Base-Base interactions energy: -354.765 where: short stacking energy: -134.058 Base-Backbone interact. energy: 1.947 local terms energy: -126.046314 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -448.209978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.202647 (E_RNA) where: Base-Base interactions energy: -331.119 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.844 local terms energy: -123.240170 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -431.124415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.124415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.209922 (E_RNA) where: Base-Base interactions energy: -324.548 where: short stacking energy: -129.020 Base-Backbone interact. energy: -1.054 local terms energy: -113.607181 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 8.086 (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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -572.028492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778116 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -153.067 Base-Backbone interact. energy: -0.073 local terms energy: -156.672246 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -39.010 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -573.677449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.874229 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.605 local terms energy: -147.260643 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -519.560081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.560081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.902145 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.280 local terms energy: -144.354150 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 8.342 (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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -535.086856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.839312 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -146.075 Base-Backbone interact. energy: 0.002 local terms energy: -138.451705 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -524.400232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.400232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.387085 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -149.869 Base-Backbone interact. energy: 2.313 local terms energy: -130.514151 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -572.340050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.340050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818251 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.173 local terms energy: -152.344989 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -49.981 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -524.775267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.775267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157637 (E_RNA) where: Base-Base interactions energy: -386.174 where: short stacking energy: -150.338 Base-Backbone interact. energy: 0.032 local terms energy: -139.015543 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -39.368 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: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -459.997060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.997060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067352 (E_RNA) where: Base-Base interactions energy: -344.011 where: short stacking energy: -133.443 Base-Backbone interact. energy: 0.271 local terms energy: -125.327707 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -483.855876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.855876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.657593 (E_RNA) where: Base-Base interactions energy: -352.531 where: short stacking energy: -138.342 Base-Backbone interact. energy: -0.069 local terms energy: -135.057676 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 3.802 (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: 35 Temperature: 1.350000 Total energy: -442.704223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.704223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.722277 (E_RNA) where: Base-Base interactions energy: -328.727 where: short stacking energy: -123.459 Base-Backbone interact. energy: -0.601 local terms energy: -118.393607 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -597.764932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163172 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.002 local terms energy: -162.762654 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -552.536265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863883 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -149.465 Base-Backbone interact. energy: 4.968 local terms energy: -154.216880 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -37.463 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -528.873315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.873315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.602597 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.097 local terms energy: -141.791615 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -515.313336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.313336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.489567 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -144.172 Base-Backbone interact. energy: -1.087 local terms energy: -139.415487 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -585.254895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.428277 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.005 local terms energy: -159.438091 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -519.252744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.252744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.483608 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.086 local terms energy: -127.855454 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -497.085742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.085742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.771728 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.084 local terms energy: -126.638560 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -462.041354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.041354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.545125 (E_RNA) where: Base-Base interactions energy: -338.788 where: short stacking energy: -129.395 Base-Backbone interact. energy: 0.645 local terms energy: -130.402078 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -479.163293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.163293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.966234 (E_RNA) where: Base-Base interactions energy: -356.882 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.116 local terms energy: -124.968470 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -457.229494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.229494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.164245 (E_RNA) where: Base-Base interactions energy: -340.017 where: short stacking energy: -126.399 Base-Backbone interact. energy: 0.072 local terms energy: -124.219503 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -600.060067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320029 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.001 local terms energy: -155.635308 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -544.255597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981749 (E_RNA) where: Base-Base interactions energy: -395.824 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.985 local terms energy: -149.172822 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -544.292593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.292593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174704 (E_RNA) where: Base-Base interactions energy: -391.850 where: short stacking energy: -150.405 Base-Backbone interact. energy: 0.949 local terms energy: -154.273446 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -587.929783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.863823 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -171.936 Base-Backbone interact. energy: 0.105 local terms energy: -155.109425 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -517.989440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.989440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.223390 (E_RNA) where: Base-Base interactions energy: -379.384 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.806 local terms energy: -143.033651 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -530.926004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.926004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.765178 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.246 local terms energy: -132.484218 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -499.386160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.386160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.127077 (E_RNA) where: Base-Base interactions energy: -372.624 where: short stacking energy: -142.095 Base-Backbone interact. energy: 0.572 local terms energy: -132.075217 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -498.948780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.948780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569704 (E_RNA) where: Base-Base interactions energy: -371.576 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.437 local terms energy: -128.556897 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -454.087596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.087596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.585333 (E_RNA) where: Base-Base interactions energy: -339.958 where: short stacking energy: -121.565 Base-Backbone interact. energy: 0.579 local terms energy: -117.207161 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -462.183995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.183995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.428219 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -123.315 Base-Backbone interact. energy: 2.330 local terms energy: -129.286250 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -602.128130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.128130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436406 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.006 local terms energy: -163.713193 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -548.276180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741412 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.060 local terms energy: -151.392792 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.339 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -605.169729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.169729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693131 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.080 local terms energy: -163.900636 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -50.749 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -531.137341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.137341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.809435 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -142.239 Base-Backbone interact. energy: -0.911 local terms energy: -137.652780 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -37.591 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -540.036691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.048828 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.831 local terms energy: -139.185595 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -488.016445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.016445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.898179 (E_RNA) where: Base-Base interactions energy: -349.637 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.417 local terms energy: -145.680119 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -523.379826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.379826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394555 (E_RNA) where: Base-Base interactions energy: -371.760 where: short stacking energy: -142.839 Base-Backbone interact. energy: -0.629 local terms energy: -153.005394 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -493.171694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.171694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.433992 (E_RNA) where: Base-Base interactions energy: -360.776 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.140 local terms energy: -136.517337 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 4.262 (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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -465.611805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.611805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242618 (E_RNA) where: Base-Base interactions energy: -344.719 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.169 local terms energy: -128.354767 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -437.193487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.193487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.942256 (E_RNA) where: Base-Base interactions energy: -316.569 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.020 local terms energy: -130.353339 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -608.112923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.112923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.303575 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.042 local terms energy: -164.536068 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -607.894555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.894555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242792 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.282 local terms energy: -172.155058 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -546.215896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.626396 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.029 local terms energy: -147.402128 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -39.750 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -528.235318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.046881 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.487 local terms energy: -146.243955 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -527.912094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.912094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.642235 (E_RNA) where: Base-Base interactions energy: -383.869 where: short stacking energy: -139.951 Base-Backbone interact. energy: 1.776 local terms energy: -146.548991 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -519.235106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.235106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.108919 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -148.300 Base-Backbone interact. energy: 1.300 local terms energy: -132.967370 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -482.538990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.538990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.871730 (E_RNA) where: Base-Base interactions energy: -351.326 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.299 local terms energy: -139.535451 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -503.110774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.110774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.124993 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.549 local terms energy: -130.145522 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -453.736975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.736975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.850948 (E_RNA) where: Base-Base interactions energy: -347.132 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.416 local terms energy: -110.302927 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -412.497196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.497196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.460890 (E_RNA) where: Base-Base interactions energy: -297.337 where: short stacking energy: -107.341 Base-Backbone interact. energy: 0.719 local terms energy: -123.842454 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -608.321366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653482 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.007 local terms energy: -164.404710 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.841 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -606.177421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359936 (E_RNA) where: Base-Base interactions energy: -446.187 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.000 local terms energy: -160.172270 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.906 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -546.314056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655801 (E_RNA) where: Base-Base interactions energy: -406.922 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.677 local terms energy: -139.057183 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.093 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -529.143460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.882812 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -150.170 Base-Backbone interact. energy: -0.018 local terms energy: -139.788382 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 1.739 (S_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: 40 Temperature: 1.100000 Total energy: -508.199734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.199734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132161 (E_RNA) where: Base-Base interactions energy: -377.563 where: short stacking energy: -142.267 Base-Backbone interact. energy: 1.557 local terms energy: -136.125824 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -520.814177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.814177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.657335 (E_RNA) where: Base-Base interactions energy: -392.006 where: short stacking energy: -145.190 Base-Backbone interact. energy: 0.203 local terms energy: -130.853461 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -502.544600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.807601 (E_RNA) where: Base-Base interactions energy: -365.545 where: short stacking energy: -141.837 Base-Backbone interact. energy: -0.360 local terms energy: -138.902592 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -456.278744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.278744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.101761 (E_RNA) where: Base-Base interactions energy: -338.563 where: short stacking energy: -126.910 Base-Backbone interact. energy: -0.111 local terms energy: -124.810947 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -459.315690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.315690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.907585 (E_RNA) where: Base-Base interactions energy: -342.984 where: short stacking energy: -133.425 Base-Backbone interact. energy: 0.900 local terms energy: -122.823722 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -422.873271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.873271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.920518 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -123.067 Base-Backbone interact. energy: -0.328 local terms energy: -116.020187 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 12.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -611.384463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.384463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.623615 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.000 local terms energy: -170.453636 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -606.018556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122951 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.156 local terms energy: -164.453182 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -542.719518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.719518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.394719 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.538 local terms energy: -152.357071 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -535.556256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.556256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.882001 (E_RNA) where: Base-Base interactions energy: -390.493 where: short stacking energy: -148.927 Base-Backbone interact. energy: 1.203 local terms energy: -148.592556 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 2.326 (S_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: 41 Temperature: 1.100000 Total energy: -513.493795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221110 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.744 local terms energy: -133.869900 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -535.419993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.419993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.559466 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -151.555 Base-Backbone interact. energy: -1.125 local terms energy: -140.770815 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 3.139 (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: 41 Temperature: 1.200000 Total energy: -508.031127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.031127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.622355 (E_RNA) where: Base-Base interactions energy: -373.625 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.421 local terms energy: -135.575585 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 1.591 (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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -486.965865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.965865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271644 (E_RNA) where: Base-Base interactions energy: -366.827 where: short stacking energy: -146.835 Base-Backbone interact. energy: 5.013 local terms energy: -130.457556 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -434.206310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.206310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.323418 (E_RNA) where: Base-Base interactions energy: -315.601 where: short stacking energy: -121.081 Base-Backbone interact. energy: -1.256 local terms energy: -128.202200 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 10.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -421.592248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.592248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.470635 (E_RNA) where: Base-Base interactions energy: -303.020 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.534 local terms energy: -120.916817 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 2.878 (S_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: 42 Temperature: 0.900000 Total energy: -606.543786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.543786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697913 (E_RNA) where: Base-Base interactions energy: -441.123 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.002 local terms energy: -165.573611 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -606.534979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.534979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793432 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.158 local terms energy: -159.829218 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -542.368040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.368040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.008304 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -145.601 Base-Backbone interact. energy: -0.248 local terms energy: -143.994811 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -538.510604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791458 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -146.090 Base-Backbone interact. energy: -1.240 local terms energy: -147.482982 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -525.224670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.224670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.882270 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -148.049 Base-Backbone interact. energy: 1.320 local terms energy: -140.672507 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 2.658 (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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -522.455898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.455898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.134859 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.087 local terms energy: -137.104138 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -496.508790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.533330 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -134.635 Base-Backbone interact. energy: 0.981 local terms energy: -123.269898 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -460.836951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.836951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.593457 (E_RNA) where: Base-Base interactions energy: -346.132 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.570 local terms energy: -119.891128 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -422.550805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.550805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.097547 (E_RNA) where: Base-Base interactions energy: -313.201 where: short stacking energy: -113.179 Base-Backbone interact. energy: -0.225 local terms energy: -115.671441 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -451.152654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.152654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.821365 (E_RNA) where: Base-Base interactions energy: -337.531 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.351 local terms energy: -121.829122 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 7.669 (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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -612.323228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.323228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.496942 (E_RNA) where: Base-Base interactions energy: -447.835 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.013 local terms energy: -164.648411 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.577 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -612.537621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.537621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.883816 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.299 local terms energy: -167.342309 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.798 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -541.619195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.914159 (E_RNA) where: Base-Base interactions energy: -398.342 where: short stacking energy: -146.319 Base-Backbone interact. energy: 0.282 local terms energy: -143.853968 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -538.349646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.704665 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.458 local terms energy: -147.064578 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 4.355 (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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -534.971931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.971931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.517640 (E_RNA) where: Base-Base interactions energy: -394.910 where: short stacking energy: -148.501 Base-Backbone interact. energy: 0.805 local terms energy: -141.412931 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -37.859 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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -496.378232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.378232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869438 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.001 local terms energy: -135.476655 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -508.877417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.169018 (E_RNA) where: Base-Base interactions energy: -367.729 where: short stacking energy: -142.417 Base-Backbone interact. energy: 0.303 local terms energy: -144.743748 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -457.364292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.364292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.629249 (E_RNA) where: Base-Base interactions energy: -338.325 where: short stacking energy: -126.596 Base-Backbone interact. energy: 7.348 local terms energy: -128.652092 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -34.141 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: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -472.068663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.068663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.559793 (E_RNA) where: Base-Base interactions energy: -356.771 where: short stacking energy: -138.151 Base-Backbone interact. energy: 1.700 local terms energy: -123.488986 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -455.851760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.851760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.641376 (E_RNA) where: Base-Base interactions energy: -345.313 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.318 local terms energy: -126.289599 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -606.355206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625070 (E_RNA) where: Base-Base interactions energy: -449.884 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.001 local terms energy: -156.739507 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.229 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -608.977717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.977717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.141194 (E_RNA) where: Base-Base interactions energy: -450.701 where: short stacking energy: -176.186 Base-Backbone interact. energy: 0.612 local terms energy: -159.051714 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -555.285782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813937 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.453 local terms energy: -140.289464 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -538.301900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.744818 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.414 local terms energy: -151.267457 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -517.541989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.541989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.534047 (E_RNA) where: Base-Base interactions energy: -385.090 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.020 local terms energy: -134.423861 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -532.247800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.007696 (E_RNA) where: Base-Base interactions energy: -384.368 where: short stacking energy: -141.455 Base-Backbone interact. energy: 1.914 local terms energy: -150.553821 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -467.801506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.801506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.826464 (E_RNA) where: Base-Base interactions energy: -343.699 where: short stacking energy: -129.449 Base-Backbone interact. energy: 7.878 local terms energy: -135.004901 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 3.025 (S_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: 44 Temperature: 1.250000 Total energy: -493.396401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.396401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.020113 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.572 local terms energy: -129.567209 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -467.495158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.495158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.818578 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.068 local terms energy: -121.450655 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -451.133558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.110068 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -133.383 Base-Backbone interact. energy: -0.208 local terms energy: -119.709094 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -605.954322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349898 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.001 local terms energy: -169.117122 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.604 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -607.079501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.079501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.340196 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.122596 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -574.265520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.568342 (E_RNA) where: Base-Base interactions energy: -422.395 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.442 local terms energy: -151.731087 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -47.672 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -526.642357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.088889 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -146.657 Base-Backbone interact. energy: 2.185 local terms energy: -140.382615 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -515.431702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.186611 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -137.648 Base-Backbone interact. energy: 0.695 local terms energy: -138.727787 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -530.658096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.658096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.315120 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -150.007 Base-Backbone interact. energy: 0.491 local terms energy: -133.552455 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -41.980 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -478.031005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.031005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.667953 (E_RNA) where: Base-Base interactions energy: -358.779 where: short stacking energy: -137.718 Base-Backbone interact. energy: 2.373 local terms energy: -129.262672 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 7.637 (S_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: 45 Temperature: 1.250000 Total energy: -511.451581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.451581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906030 (E_RNA) where: Base-Base interactions energy: -380.574 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.423 local terms energy: -130.908922 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -465.643313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.643313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.994039 (E_RNA) where: Base-Base interactions energy: -349.153 where: short stacking energy: -135.120 Base-Backbone interact. energy: 0.414 local terms energy: -119.254843 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -446.712740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.712740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.119071 (E_RNA) where: Base-Base interactions energy: -335.234 where: short stacking energy: -127.232 Base-Backbone interact. energy: -0.099 local terms energy: -117.858736 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -598.416443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553196 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.004 local terms energy: -165.344932 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -604.526991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.526991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.815800 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.004 local terms energy: -163.941703 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -570.446140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.446140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.833096 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -161.057 Base-Backbone interact. energy: 0.086 local terms energy: -150.406730 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -45.658 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -545.059362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.236468 (E_RNA) where: Base-Base interactions energy: -401.192 where: short stacking energy: -152.972 Base-Backbone interact. energy: 1.257 local terms energy: -145.301387 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -544.567925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.567925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.597228 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -152.479 Base-Backbone interact. energy: 2.172 local terms energy: -147.977159 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -515.977628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.977628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.031159 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.013 local terms energy: -136.315269 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -505.594588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.594588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389705 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -135.017 Base-Backbone interact. energy: -0.378 local terms energy: -135.365815 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -504.474172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.474172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.962431 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.473 local terms energy: -138.053013 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -443.737656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.737656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.273176 (E_RNA) where: Base-Base interactions energy: -347.526 where: short stacking energy: -134.105 Base-Backbone interact. energy: 3.871 local terms energy: -107.828488 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -450.435439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.435439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.094142 (E_RNA) where: Base-Base interactions energy: -340.139 where: short stacking energy: -129.855 Base-Backbone interact. energy: -0.300 local terms energy: -114.655752 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -605.988672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.988672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.240162 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.000 local terms energy: -161.207646 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -49.779 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -605.242262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.341273 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.008 local terms energy: -162.950757 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -579.647549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.647549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070018 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.746 local terms energy: -157.297729 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -45.219 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -544.019367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.280670 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -142.879 Base-Backbone interact. energy: 1.058 local terms energy: -145.129379 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -539.069210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.069210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.478220 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -145.059 Base-Backbone interact. energy: 1.387 local terms energy: -150.561809 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -522.825906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.825906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.848731 (E_RNA) where: Base-Base interactions energy: -392.827 where: short stacking energy: -148.183 Base-Backbone interact. energy: 0.304 local terms energy: -131.325157 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -39.452 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -507.204027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.204027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191926 (E_RNA) where: Base-Base interactions energy: -374.581 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.008 local terms energy: -133.602663 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -497.380976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.380976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.468132 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.315 local terms energy: -124.010352 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -448.614843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.614843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.361435 (E_RNA) where: Base-Base interactions energy: -341.173 where: short stacking energy: -130.561 Base-Backbone interact. energy: 1.213 local terms energy: -121.427332 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -444.186269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.186269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.147023 (E_RNA) where: Base-Base interactions energy: -327.731 where: short stacking energy: -119.439 Base-Backbone interact. energy: 0.205 local terms energy: -119.621375 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -612.379785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.379785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.402856 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.051 local terms energy: -166.382425 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -52.082 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: 48 Temperature: 0.950000 Total energy: -604.450657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592423 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.000 local terms energy: -163.288497 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -551.419025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.419025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.090470 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -153.995 Base-Backbone interact. energy: 2.601 local terms energy: -149.890187 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -574.522699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636400 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.049 local terms energy: -151.100652 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -45.472 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -528.962159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.962159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.731257 (E_RNA) where: Base-Base interactions energy: -390.693 where: short stacking energy: -137.513 Base-Backbone interact. energy: 0.639 local terms energy: -139.676789 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -36.876 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -533.891849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.891849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.234638 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -142.418 Base-Backbone interact. energy: 2.380 local terms energy: -141.325578 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -493.650020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.650020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341288 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.098 local terms energy: -138.402146 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -524.811181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.513828 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.491 local terms energy: -126.290548 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -40.201 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: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -454.807635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.807635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258608 (E_RNA) where: Base-Base interactions energy: -351.591 where: short stacking energy: -136.437 Base-Backbone interact. energy: 0.187 local terms energy: -116.854991 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 13.451 (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: 48 Temperature: 1.350000 Total energy: -437.287976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.287976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.226724 (E_RNA) where: Base-Base interactions energy: -320.953 where: short stacking energy: -120.229 Base-Backbone interact. energy: 0.359 local terms energy: -123.632471 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -34.794 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -607.753265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791754 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.127 local terms energy: -166.794408 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -599.252162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439472 (E_RNA) where: Base-Base interactions energy: -443.448 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.001 local terms energy: -155.990459 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -47.827 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -542.889811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.889811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434639 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -147.780 Base-Backbone interact. energy: 3.418 local terms energy: -148.683858 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -569.355849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.499069 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -158.393 Base-Backbone interact. energy: 1.277 local terms energy: -146.282740 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -520.631856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.076258 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -143.454 Base-Backbone interact. energy: 2.868 local terms energy: -136.051809 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -37.656 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -529.278658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.278658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.656657 (E_RNA) where: Base-Base interactions energy: -385.614 where: short stacking energy: -152.099 Base-Backbone interact. energy: -1.278 local terms energy: -149.765052 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -490.850531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.850531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.793825 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -139.711 Base-Backbone interact. energy: -1.412 local terms energy: -135.509228 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 10.943 (S_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: 49 Temperature: 1.250000 Total energy: -464.537478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.537478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.487647 (E_RNA) where: Base-Base interactions energy: -344.353 where: short stacking energy: -136.516 Base-Backbone interact. energy: -1.455 local terms energy: -122.679235 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -509.520511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.520511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.163958 (E_RNA) where: Base-Base interactions energy: -376.402 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.678 local terms energy: -134.084010 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -467.755309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.164132 (E_RNA) where: Base-Base interactions energy: -354.046 where: short stacking energy: -139.827 Base-Backbone interact. energy: 1.559 local terms energy: -118.677570 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -616.362703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.362703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.443097 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.239 local terms energy: -168.653023 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -611.293214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.293214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.442261 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.042 local terms energy: -167.614018 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -50.183 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -576.728515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.977161 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.482 local terms energy: -159.028085 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -537.175872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.175872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.395459 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -142.847 Base-Backbone interact. energy: 1.632 local terms energy: -141.439896 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -37.738 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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -521.048919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.048919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.072990 (E_RNA) where: Base-Base interactions energy: -386.015 where: short stacking energy: -141.625 Base-Backbone interact. energy: 0.230 local terms energy: -140.288670 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -515.115437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.115437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.664101 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -143.777 Base-Backbone interact. energy: 0.004 local terms energy: -125.030462 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -475.988635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.988635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.894121 (E_RNA) where: Base-Base interactions energy: -342.990 where: short stacking energy: -123.645 Base-Backbone interact. energy: -0.332 local terms energy: -137.571658 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 4.905 (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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -477.813975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.813975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.502935 (E_RNA) where: Base-Base interactions energy: -358.918 where: short stacking energy: -128.906 Base-Backbone interact. energy: -0.055 local terms energy: -121.529836 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -501.625087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.625087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.263388 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.446 local terms energy: -120.352604 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -471.829075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.829075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.357815 (E_RNA) where: Base-Base interactions energy: -347.105 where: short stacking energy: -135.455 Base-Backbone interact. energy: 2.343 local terms energy: -128.596079 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -610.970902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.970902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.089393 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.001 local terms energy: -165.800543 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -49.600 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: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -580.192278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.192278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508896 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.162 local terms energy: -151.815563 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -594.785087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098829 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.001 local terms energy: -169.399245 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -52.250 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -543.187653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.153483 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.157 local terms energy: -149.631308 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -538.208704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309512 (E_RNA) where: Base-Base interactions energy: -399.606 where: short stacking energy: -143.860 Base-Backbone interact. energy: 5.680 local terms energy: -144.383481 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -533.021665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.021665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.011008 (E_RNA) where: Base-Base interactions energy: -389.216 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.076 local terms energy: -144.718998 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.989 (S_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: 51 Temperature: 1.200000 Total energy: -487.050524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.050524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.584715 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.470 local terms energy: -127.920880 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 8.534 (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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -516.509160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.509160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.350324 (E_RNA) where: Base-Base interactions energy: -389.414 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.190 local terms energy: -127.745628 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -498.030226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.030226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.406135 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -138.147 Base-Backbone interact. energy: -0.218 local terms energy: -136.490677 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -473.099981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.099981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.205870 (E_RNA) where: Base-Base interactions energy: -348.659 where: short stacking energy: -133.079 Base-Backbone interact. energy: 0.015 local terms energy: -126.561579 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.015892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.015892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.082727 (E_RNA) where: Base-Base interactions energy: -441.660 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.004 local terms energy: -166.418743 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -582.426820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.045012 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.223 local terms energy: -161.974967 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -598.480466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684701 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.001 local terms energy: -162.721029 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.311 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -549.703689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.544158 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -152.691 Base-Backbone interact. energy: -1.437 local terms energy: -144.260433 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -42.014 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -520.648895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.648895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.477054 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -150.039 Base-Backbone interact. energy: 0.897 local terms energy: -139.129645 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 1.828 (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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -518.553622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.553622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.762577 (E_RNA) where: Base-Base interactions energy: -382.756 where: short stacking energy: -140.312 Base-Backbone interact. energy: -1.307 local terms energy: -137.699887 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -525.242885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.242885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.997702 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.339 local terms energy: -138.883180 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -474.337982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.337982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.726098 (E_RNA) where: Base-Base interactions energy: -348.484 where: short stacking energy: -130.482 Base-Backbone interact. energy: 1.474 local terms energy: -128.715638 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.388 (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: 52 Temperature: 1.300000 Total energy: -484.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.325665 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -133.761 Base-Backbone interact. energy: 0.248 local terms energy: -118.665343 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -480.404335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.404335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.865515 (E_RNA) where: Base-Base interactions energy: -363.061 where: short stacking energy: -138.597 Base-Backbone interact. energy: 5.266 local terms energy: -128.070125 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -610.065631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.065631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256177 (E_RNA) where: Base-Base interactions energy: -449.870 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.158 local terms energy: -160.228738 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -601.286440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399149 (E_RNA) where: Base-Base interactions energy: -437.008 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.003 local terms energy: -165.011542 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -582.582203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.582203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.880334 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.230 local terms energy: -157.113812 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.831 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -538.948275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.948275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.436459 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.358 local terms energy: -140.272668 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -38.637 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -527.179236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.179236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.507950 (E_RNA) where: Base-Base interactions energy: -388.048 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.150 local terms energy: -140.310145 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 1.329 (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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -546.285978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378581 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.386 local terms energy: -136.314809 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -42.557 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -521.503411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.503411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.778967 (E_RNA) where: Base-Base interactions energy: -386.848 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.062 local terms energy: -134.868626 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -492.203230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.203230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.195025 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -131.819 Base-Backbone interact. energy: 3.378 local terms energy: -123.743518 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.992 (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: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -465.343776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.343776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.597078 (E_RNA) where: Base-Base interactions energy: -348.941 where: short stacking energy: -135.070 Base-Backbone interact. energy: -1.342 local terms energy: -120.314041 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -462.323415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.323415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.699712 (E_RNA) where: Base-Base interactions energy: -350.261 where: short stacking energy: -135.207 Base-Backbone interact. energy: -0.068 local terms energy: -115.370851 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -598.898105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254879 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.001 local terms energy: -159.978738 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.357 (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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -605.301859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.387502 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.122 local terms energy: -158.882666 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.185 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -582.342718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.342718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.499142 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.474 local terms energy: -157.184143 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -46.642 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -545.901748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.901748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957130 (E_RNA) where: Base-Base interactions energy: -407.915 where: short stacking energy: -151.365 Base-Backbone interact. energy: 0.239 local terms energy: -139.280921 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -566.890984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.890984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197697 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.432 local terms energy: -145.315719 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -513.054080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.054080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666263 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -139.064 Base-Backbone interact. energy: 1.707 local terms energy: -139.403866 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.427 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: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -531.130423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.130423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.615603 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -144.791 Base-Backbone interact. energy: 1.465 local terms energy: -137.962143 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -506.001464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.811955 (E_RNA) where: Base-Base interactions energy: -363.447 where: short stacking energy: -129.127 Base-Backbone interact. energy: 0.906 local terms energy: -144.270913 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -36.622 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: 54 Temperature: 1.300000 Total energy: -467.381614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.381614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.111937 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -131.269 Base-Backbone interact. energy: 0.885 local terms energy: -112.628879 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 2.730 (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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -449.384023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.384023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.368156 (E_RNA) where: Base-Base interactions energy: -332.476 where: short stacking energy: -117.349 Base-Backbone interact. energy: 2.021 local terms energy: -119.912482 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -605.206041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.206041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493908 (E_RNA) where: Base-Base interactions energy: -442.693 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.001 local terms energy: -162.800320 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.034 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -605.135099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327445 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.009 local terms energy: -166.435798 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -574.909312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.909312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298671 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.390 local terms energy: -157.001560 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -561.954995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339141 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -153.469 Base-Backbone interact. energy: 5.314 local terms energy: -151.275459 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -45.448 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -533.696245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.657659 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.349 local terms energy: -144.933237 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -40.014 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -529.737705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.707596 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.689 local terms energy: -126.184415 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -41.842 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: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -510.151648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.151648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185727 (E_RNA) where: Base-Base interactions energy: -373.917 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.578 local terms energy: -136.690259 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -485.091190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.091190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548063 (E_RNA) where: Base-Base interactions energy: -366.825 where: short stacking energy: -131.445 Base-Backbone interact. energy: -0.566 local terms energy: -123.156934 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -490.585979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.585979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.022053 (E_RNA) where: Base-Base interactions energy: -367.998 where: short stacking energy: -137.010 Base-Backbone interact. energy: 0.118 local terms energy: -123.142438 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -36.595 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -453.200322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.200322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.584170 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -125.148 Base-Backbone interact. energy: 0.392 local terms energy: -123.508954 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -613.703072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.703072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.129958 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.000 local terms energy: -173.034742 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -602.503288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.605995 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.001 local terms energy: -166.455736 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.508 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: 56 Temperature: 1.000000 Total energy: -579.654524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.654524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.778840 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.873 local terms energy: -147.151873 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -543.377701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.377701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.648282 (E_RNA) where: Base-Base interactions energy: -401.928 where: short stacking energy: -149.081 Base-Backbone interact. energy: 1.016 local terms energy: -145.736739 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -536.858772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.858772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.494734 (E_RNA) where: Base-Base interactions energy: -391.275 where: short stacking energy: -145.284 Base-Backbone interact. energy: -2.548 local terms energy: -144.670922 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.636 (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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -532.041603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.041603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.401881 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -150.596 Base-Backbone interact. energy: 0.017 local terms energy: -133.556504 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -514.778369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.037502 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -138.457 Base-Backbone interact. energy: 0.441 local terms energy: -132.849152 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -498.157454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.157454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.827319 (E_RNA) where: Base-Base interactions energy: -359.294 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.009 local terms energy: -141.524030 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 2.670 (S_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: 56 Temperature: 1.300000 Total energy: -467.100743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.100743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.015836 (E_RNA) where: Base-Base interactions energy: -345.246 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.250 local terms energy: -123.519746 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 1.915 (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: 56 Temperature: 1.350000 Total energy: -462.959804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.959804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.664036 (E_RNA) where: Base-Base interactions energy: -347.879 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.716 local terms energy: -119.069204 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 4.704 (S_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: 57 Temperature: 0.900000 Total energy: -616.425666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.425666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.611356 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.123 local terms energy: -168.346406 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -52.671 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: 57 Temperature: 0.950000 Total energy: -571.818440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985431 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.372 local terms energy: -148.693948 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -594.310272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.310272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435792 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.003 local terms energy: -156.038800 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -540.142895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.142895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783519 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -142.847 Base-Backbone interact. energy: -1.044 local terms energy: -149.305606 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -538.774646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.817107 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.133 local terms energy: -144.314158 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 4.042 (S_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: 57 Temperature: 1.150000 Total energy: -546.829700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.829700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114532 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.057 local terms energy: -145.912992 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -40.722 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -499.578978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.578978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.761069 (E_RNA) where: Base-Base interactions energy: -370.354 where: short stacking energy: -138.238 Base-Backbone interact. energy: -0.278 local terms energy: -131.129352 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -486.333112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.333112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.792143 (E_RNA) where: Base-Base interactions energy: -360.073 where: short stacking energy: -135.551 Base-Backbone interact. energy: 0.435 local terms energy: -132.153998 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 5.459 (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: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -502.713639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.713639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.737601 (E_RNA) where: Base-Base interactions energy: -370.793 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.329 local terms energy: -132.616049 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -462.787251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.787251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.519635 (E_RNA) where: Base-Base interactions energy: -345.480 where: short stacking energy: -122.534 Base-Backbone interact. energy: -0.658 local terms energy: -123.381694 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -610.186043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.186043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.273965 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.430 local terms energy: -163.839623 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -572.649636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872529 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.011 local terms energy: -156.060510 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -44.293 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -594.884716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124395 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.002 local terms energy: -161.116094 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.613 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -540.616173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.616173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.496702 (E_RNA) where: Base-Base interactions energy: -381.994 where: short stacking energy: -147.292 Base-Backbone interact. energy: 2.093 local terms energy: -161.595837 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -549.814220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.208522 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.804 local terms energy: -144.052606 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -544.023339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.329256 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.233 local terms energy: -145.243236 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -495.546067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.546067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.732745 (E_RNA) where: Base-Base interactions energy: -372.150 where: short stacking energy: -130.139 Base-Backbone interact. energy: 3.222 local terms energy: -128.804359 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -509.614741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.614741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.713126 (E_RNA) where: Base-Base interactions energy: -385.425 where: short stacking energy: -137.632 Base-Backbone interact. energy: 1.104 local terms energy: -125.392297 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -489.595438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.595438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.803407 (E_RNA) where: Base-Base interactions energy: -368.753 where: short stacking energy: -133.607 Base-Backbone interact. energy: 3.915 local terms energy: -125.965590 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -467.439362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.439362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.771373 (E_RNA) where: Base-Base interactions energy: -354.417 where: short stacking energy: -131.187 Base-Backbone interact. energy: 3.224 local terms energy: -119.578845 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 3.332 (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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -613.989175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.989175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.427383 (E_RNA) where: Base-Base interactions energy: -446.462 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.001 local terms energy: -167.964513 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -597.202538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.202538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318221 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.007 local terms energy: -166.644529 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.497 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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -568.051835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.051835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346202 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -157.720 Base-Backbone interact. energy: 0.841 local terms energy: -149.171318 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -44.017 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: 59 Temperature: 1.050000 Total energy: -547.763225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.976451 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -152.695 Base-Backbone interact. energy: 1.991 local terms energy: -138.603602 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -41.084 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -544.446702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.446702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.756989 (E_RNA) where: Base-Base interactions energy: -403.942 where: short stacking energy: -156.089 Base-Backbone interact. energy: 5.351 local terms energy: -146.166405 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -41.680 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: 59 Temperature: 1.150000 Total energy: -557.154548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.581433 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -162.390 Base-Backbone interact. energy: 1.273 local terms energy: -138.350846 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -509.541203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.541203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.162676 (E_RNA) where: Base-Base interactions energy: -385.507 where: short stacking energy: -138.343 Base-Backbone interact. energy: 1.037 local terms energy: -125.692476 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -37.307 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -490.744287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.744287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.801254 (E_RNA) where: Base-Base interactions energy: -355.000 where: short stacking energy: -131.129 Base-Backbone interact. energy: 0.672 local terms energy: -140.473424 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 4.057 (S_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: 59 Temperature: 1.300000 Total energy: -524.093764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.093764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.341663 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -151.631 Base-Backbone interact. energy: 6.108 local terms energy: -128.215494 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -465.687664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.687664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.812019 (E_RNA) where: Base-Base interactions energy: -350.158 where: short stacking energy: -132.423 Base-Backbone interact. energy: 0.715 local terms energy: -118.368896 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.361938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.361938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.593621 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.003 local terms energy: -171.390593 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -609.148214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.148214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.378366 (E_RNA) where: Base-Base interactions energy: -440.605 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.002 local terms energy: -168.772337 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -51.653 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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -569.335495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435245 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.028 local terms energy: -143.399608 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -549.061906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.061906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.463311 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -145.686 Base-Backbone interact. energy: 2.061 local terms energy: -155.142489 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -561.265088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.265088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.469686 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.481 local terms energy: -149.293691 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -42.394 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -537.825546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.825546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.124901 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -149.778 Base-Backbone interact. energy: 2.107 local terms energy: -132.827614 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -41.390 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -507.761145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.761145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.396135 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -133.669 Base-Backbone interact. energy: -1.201 local terms energy: -130.331675 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -497.045844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.045844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.137095 (E_RNA) where: Base-Base interactions energy: -355.958 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.727 local terms energy: -142.451242 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -509.087897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.087897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.833097 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -139.685 Base-Backbone interact. energy: -1.075 local terms energy: -138.266747 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -468.091047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.091047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.265962 (E_RNA) where: Base-Base interactions energy: -353.903 where: short stacking energy: -129.430 Base-Backbone interact. energy: 3.453 local terms energy: -119.816064 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -605.054229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.054229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185248 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.002 local terms energy: -163.218992 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -606.567325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.741809 (E_RNA) where: Base-Base interactions energy: -449.148 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.001 local terms energy: -157.593655 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.422 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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -570.874321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.874321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186479 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.027 local terms energy: -147.412290 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -45.837 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -566.735967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826137 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.307 local terms energy: -150.207027 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -538.471113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.471113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.130185 (E_RNA) where: Base-Base interactions energy: -407.966 where: short stacking energy: -155.623 Base-Backbone interact. energy: 0.880 local terms energy: -132.044131 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -533.769452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.769452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354048 (E_RNA) where: Base-Base interactions energy: -385.826 where: short stacking energy: -138.469 Base-Backbone interact. energy: -1.170 local terms energy: -147.358209 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -511.120829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.120829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.444838 (E_RNA) where: Base-Base interactions energy: -375.316 where: short stacking energy: -139.647 Base-Backbone interact. energy: -0.601 local terms energy: -137.527621 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -522.814458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.458135 (E_RNA) where: Base-Base interactions energy: -396.870 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.592 local terms energy: -125.996568 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -482.931751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.931751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.073606 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.464 local terms energy: -127.253628 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -471.264447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.264447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.163123 (E_RNA) where: Base-Base interactions energy: -360.343 where: short stacking energy: -136.245 Base-Backbone interact. energy: 3.981 local terms energy: -116.800661 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -32.368 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -609.273835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.273835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900391 (E_RNA) where: Base-Base interactions energy: -441.214 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.010 local terms energy: -168.677199 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -51.841 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -600.888604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.888604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.066493 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.002 local terms energy: -165.312364 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -574.123803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.123803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.290905 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.139 local terms energy: -145.356830 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -565.239784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.239784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886477 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.655 local terms energy: -152.108534 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -43.440 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: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -553.133005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.133005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348490 (E_RNA) where: Base-Base interactions energy: -410.282 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.540 local terms energy: -142.526065 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -42.360 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -543.655947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.655947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260787 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -156.163 Base-Backbone interact. energy: 3.940 local terms energy: -135.725730 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -40.766 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -505.403884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.403884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.558566 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -132.571 Base-Backbone interact. energy: 0.908 local terms energy: -131.682634 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -512.137334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.137334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.371241 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -144.857 Base-Backbone interact. energy: 1.157 local terms energy: -126.459041 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -40.725 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: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -495.990055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.990055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.194414 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -138.281 Base-Backbone interact. energy: 2.027 local terms energy: -134.286612 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -479.264900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.419793 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.697 local terms energy: -127.806921 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -36.290 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -612.655426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.828967 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.001 local terms energy: -171.110456 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -611.290943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.290943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.395547 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.001 local terms energy: -169.185340 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -571.429084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692940 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.238 local terms energy: -144.744345 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -44.354 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -560.108388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.108388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276927 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.086 local terms energy: -138.623285 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -552.632918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509974 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.730 local terms energy: -159.847667 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -527.561560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.561560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.530063 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.947 local terms energy: -134.975866 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -506.848903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.848903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.250167 (E_RNA) where: Base-Base interactions energy: -376.420 where: short stacking energy: -143.638 Base-Backbone interact. energy: 0.272 local terms energy: -132.101828 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -522.070398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.131191 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -144.572 Base-Backbone interact. energy: 0.819 local terms energy: -132.230141 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 1.061 (S_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: 63 Temperature: 1.300000 Total energy: -472.446726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.446726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.341940 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -127.557 Base-Backbone interact. energy: 0.137 local terms energy: -131.300028 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -484.359997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.359997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.754964 (E_RNA) where: Base-Base interactions energy: -359.058 where: short stacking energy: -136.205 Base-Backbone interact. energy: 3.150 local terms energy: -129.846880 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -611.136607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.349494 (E_RNA) where: Base-Base interactions energy: -451.846 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.000 local terms energy: -159.502823 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.815 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: 64 Temperature: 0.950000 Total energy: -611.656017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.656017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.934909 (E_RNA) where: Base-Base interactions energy: -449.340 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.001 local terms energy: -164.147082 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -570.212117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411212 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.314 local terms energy: -158.958347 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -570.941569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.941569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215710 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.045 local terms energy: -149.174483 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.440 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: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -546.879306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.879306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.221689 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.372 local terms energy: -139.013847 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -528.592280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.592280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.198958 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -139.350 Base-Backbone interact. energy: 0.002 local terms energy: -138.288927 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -528.129579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.129579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.585658 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -147.794 Base-Backbone interact. energy: 2.187 local terms energy: -134.631865 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -495.672726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.672726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.810140 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -135.658 Base-Backbone interact. energy: 0.397 local terms energy: -133.596565 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -486.656611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.656611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.092130 (E_RNA) where: Base-Base interactions energy: -354.183 where: short stacking energy: -130.992 Base-Backbone interact. energy: -1.078 local terms energy: -133.830975 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -35.983 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: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -478.898065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.898065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.539808 (E_RNA) where: Base-Base interactions energy: -351.706 where: short stacking energy: -130.458 Base-Backbone interact. energy: 0.819 local terms energy: -132.652584 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -35.518 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -605.623879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.623879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900737 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.245 local terms energy: -165.144488 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -602.676195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.843573 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.157 local terms energy: -161.489909 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -578.355896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500479 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.197 local terms energy: -150.193659 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -45.843 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -582.622945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891457 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.002 local terms energy: -152.585530 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -543.651035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.068944 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.788 local terms energy: -144.791517 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -527.574904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.186710 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -147.623 Base-Backbone interact. energy: 0.574 local terms energy: -138.578209 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.050 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -546.665724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864888 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.396 local terms energy: -135.074351 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -486.525120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.525120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.431040 (E_RNA) where: Base-Base interactions energy: -367.252 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.030 local terms energy: -120.149499 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -500.082307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.082307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.844021 (E_RNA) where: Base-Base interactions energy: -357.440 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.410 local terms energy: -142.993190 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -39.099 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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -469.806842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.806842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.840421 (E_RNA) where: Base-Base interactions energy: -348.217 where: short stacking energy: -133.866 Base-Backbone interact. energy: 0.168 local terms energy: -124.791519 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -604.495832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668034 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.004 local terms energy: -163.102679 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -606.827610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.191336 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.007 local terms energy: -163.795317 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -573.891806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248952 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.603 local terms energy: -155.132895 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -577.989790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531828 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.049 local terms energy: -155.887231 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.171 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -546.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497516 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -154.846 Base-Backbone interact. energy: 0.142 local terms energy: -139.425165 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -41.630 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: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -528.404768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.404768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.914579 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -148.110 Base-Backbone interact. energy: 2.597 local terms energy: -137.012982 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -41.236 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -535.160394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.160394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293270 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -147.970 Base-Backbone interact. energy: 0.961 local terms energy: -136.638417 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -40.231 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: 66 Temperature: 1.250000 Total energy: -488.451800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.451800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.226960 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.656 local terms energy: -129.839345 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -464.719491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.719491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.633341 (E_RNA) where: Base-Base interactions energy: -347.610 where: short stacking energy: -125.977 Base-Backbone interact. energy: 3.968 local terms energy: -121.991887 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -496.282166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.282166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.428181 (E_RNA) where: Base-Base interactions energy: -372.385 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.809 local terms energy: -126.234305 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -606.451051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669244 (E_RNA) where: Base-Base interactions energy: -446.331 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.001 local terms energy: -160.337253 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -605.605668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.605668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.875835 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.294 local terms energy: -169.002113 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -48.387 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -574.655769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251719 (E_RNA) where: Base-Base interactions energy: -424.421 where: short stacking energy: -159.619 Base-Backbone interact. energy: -1.124 local terms energy: -149.707020 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -46.575 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -563.872126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196639 (E_RNA) where: Base-Base interactions energy: -410.167 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.043 local terms energy: -153.987300 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.152573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.152573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.110627 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -150.012 Base-Backbone interact. energy: -0.588 local terms energy: -154.213135 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -41.093 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -543.446999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.446999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643137 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.573 local terms energy: -136.242346 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -42.213 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -522.910857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.910857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172408 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -137.737 Base-Backbone interact. energy: 2.012 local terms energy: -136.875419 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -42.231 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: 67 Temperature: 1.250000 Total energy: -500.566016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.566016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.292868 (E_RNA) where: Base-Base interactions energy: -362.727 where: short stacking energy: -133.719 Base-Backbone interact. energy: -0.534 local terms energy: -139.031848 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -476.309945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.309945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.635097 (E_RNA) where: Base-Base interactions energy: -342.859 where: short stacking energy: -128.292 Base-Backbone interact. energy: 1.479 local terms energy: -136.254621 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -491.456146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.456146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.288953 (E_RNA) where: Base-Base interactions energy: -372.903 where: short stacking energy: -133.762 Base-Backbone interact. energy: 0.792 local terms energy: -121.178493 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -621.231421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.231421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.273125 (E_RNA) where: Base-Base interactions energy: -455.980 where: short stacking energy: -177.146 Base-Backbone interact. energy: -0.001 local terms energy: -165.644517 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -604.189759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308818 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.165 local terms energy: -164.429136 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -48.982 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -585.918859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.918859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.949723 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -164.171 Base-Backbone interact. energy: -1.415 local terms energy: -149.661840 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -572.921435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.921435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106214 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.621 local terms energy: -151.345242 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.618 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -542.862227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.451412 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -149.316 Base-Backbone interact. energy: 1.464 local terms energy: -141.326548 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -39.900 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -536.654444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.654444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.177294 (E_RNA) where: Base-Base interactions energy: -384.106 where: short stacking energy: -136.491 Base-Backbone interact. energy: -1.446 local terms energy: -151.625565 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -42.270 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -511.004709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.004709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.060244 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -148.584 Base-Backbone interact. energy: 5.115 local terms energy: -132.487286 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 5.056 (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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -499.868316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.868316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.597743 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -135.894 Base-Backbone interact. energy: 0.592 local terms energy: -132.002591 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. 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: -511.555042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.555042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.125483 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -132.367 Base-Backbone interact. energy: 0.897 local terms energy: -146.995285 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -477.494749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.494749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.576564 (E_RNA) where: Base-Base interactions energy: -348.617 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.179 local terms energy: -132.780226 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -613.540968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.540968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.004529 (E_RNA) where: Base-Base interactions energy: -450.076 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.004 local terms energy: -163.924422 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -50.150 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -607.299328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.439098 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.002 local terms energy: -170.267215 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.836 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -581.903709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.903709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144521 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.409 local terms energy: -151.693911 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -44.448 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -563.215046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.215046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624695 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.042 local terms energy: -150.895335 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -543.611413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.611413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.248407 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -150.453 Base-Backbone interact. energy: 1.591 local terms energy: -132.487000 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -38.126 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -525.288021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.288021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.759550 (E_RNA) where: Base-Base interactions energy: -387.304 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.884 local terms energy: -137.571443 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -524.020415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.020415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.443963 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -147.370 Base-Backbone interact. energy: 0.123 local terms energy: -119.397796 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -498.437878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.437878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.933457 (E_RNA) where: Base-Base interactions energy: -362.651 where: short stacking energy: -132.125 Base-Backbone interact. energy: 0.284 local terms energy: -136.566248 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -500.423283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.423283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246615 (E_RNA) where: Base-Base interactions energy: -377.092 where: short stacking energy: -137.042 Base-Backbone interact. energy: 1.230 local terms energy: -126.384150 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -37.679 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -461.696429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.696429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.982015 (E_RNA) where: Base-Base interactions energy: -333.983 where: short stacking energy: -120.992 Base-Backbone interact. energy: -0.052 local terms energy: -131.946406 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -612.888934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.888934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.157677 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.042 local terms energy: -167.546815 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -599.490507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.490507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702839 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.001 local terms energy: -160.944087 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -587.494683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.527535 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.422 local terms energy: -154.743389 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -578.308451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637032 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.431 local terms energy: -154.527740 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -541.998719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.878710 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -145.592 Base-Backbone interact. energy: 1.079 local terms energy: -147.553102 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -522.476385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.476385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824762 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -144.142 Base-Backbone interact. energy: 0.744 local terms energy: -136.604789 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 2.348 (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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -506.905558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.905558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.511930 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.284 local terms energy: -129.102252 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 3.606 (S_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: 70 Temperature: 1.250000 Total energy: -509.609925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.609925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.403225 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -137.307 Base-Backbone interact. energy: -1.100 local terms energy: -125.446062 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -503.950750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.950750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.956935 (E_RNA) where: Base-Base interactions energy: -375.403 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.810 local terms energy: -128.743154 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -449.458655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.458655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.404926 (E_RNA) where: Base-Base interactions energy: -340.802 where: short stacking energy: -121.799 Base-Backbone interact. energy: 4.716 local terms energy: -117.318733 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -605.856002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312834 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.123 local terms energy: -168.578798 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.250 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -603.314102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753319 (E_RNA) where: Base-Base interactions energy: -444.961 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.075 local terms energy: -159.911313 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -584.809799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122097 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.594 local terms energy: -154.405308 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.293 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: 71 Temperature: 1.050000 Total energy: -551.067436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.345082 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -151.524 Base-Backbone interact. energy: 2.537 local terms energy: -137.768374 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -39.959 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -569.280404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.280404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.498130 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.434 local terms energy: -146.331685 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -45.417 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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -526.890637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.890637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.531354 (E_RNA) where: Base-Base interactions energy: -393.363 where: short stacking energy: -139.521 Base-Backbone interact. energy: 2.498 local terms energy: -136.666646 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -38.954 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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -512.780520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.780520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.805168 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -137.882 Base-Backbone interact. energy: 2.501 local terms energy: -144.194746 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -505.630280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.630280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.320982 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.777 local terms energy: -132.613820 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -489.222862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.222862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.865415 (E_RNA) where: Base-Base interactions energy: -362.876 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.123 local terms energy: -126.867135 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -35.616 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: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -460.637599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.637599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.799067 (E_RNA) where: Base-Base interactions energy: -346.812 where: short stacking energy: -130.944 Base-Backbone interact. energy: 3.486 local terms energy: -120.472651 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -605.522783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.522783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977345 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.001 local terms energy: -169.969867 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -607.414711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.414711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557236 (E_RNA) where: Base-Base interactions energy: -446.318 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.000 local terms energy: -162.856125 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -598.674638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.674638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744851 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.002 local terms energy: -160.935286 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -549.839382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312807 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -152.385 Base-Backbone interact. energy: -1.213 local terms energy: -146.332960 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -39.575 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: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -571.199538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.199538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673848 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.451 local terms energy: -159.927028 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -528.055830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.055830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.029959 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -141.926 Base-Backbone interact. energy: 0.615 local terms energy: -139.465720 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -506.828547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.828547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.243462 (E_RNA) where: Base-Base interactions energy: -381.348 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.635 local terms energy: -125.260486 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -529.211281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.211281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.517816 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -145.475 Base-Backbone interact. energy: 1.469 local terms energy: -139.092907 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -41.887 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -483.461054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.461054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708696 (E_RNA) where: Base-Base interactions energy: -366.105 where: short stacking energy: -129.311 Base-Backbone interact. energy: 0.608 local terms energy: -119.211223 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -486.734299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.734299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.958810 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.788 local terms energy: -115.069103 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -611.238343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.238343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.638901 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.001 local terms energy: -172.277143 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -600.276574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.276574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534658 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.003 local terms energy: -161.324060 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -594.601035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.757199 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.001 local terms energy: -165.005949 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -580.644696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748194 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.154 local terms energy: -156.773645 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -540.315339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.315339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453136 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.351 local terms energy: -143.736899 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -545.049713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.484842 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -146.994 Base-Backbone interact. energy: 0.654 local terms energy: -149.651214 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -502.068521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.068521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.794942 (E_RNA) where: Base-Base interactions energy: -369.501 where: short stacking energy: -130.946 Base-Backbone interact. energy: -1.007 local terms energy: -134.287044 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -485.748400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.748400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.238711 (E_RNA) where: Base-Base interactions energy: -359.600 where: short stacking energy: -130.448 Base-Backbone interact. energy: 3.107 local terms energy: -131.745777 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -499.081257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.081257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.627068 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -137.378 Base-Backbone interact. energy: 1.612 local terms energy: -123.223056 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -498.585917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.585917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.631801 (E_RNA) where: Base-Base interactions energy: -354.293 where: short stacking energy: -127.150 Base-Backbone interact. energy: -0.004 local terms energy: -146.334553 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 2.046 (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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -617.348867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.348867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.395506 (E_RNA) where: Base-Base interactions energy: -453.678 where: short stacking energy: -177.042 Base-Backbone interact. energy: -0.122 local terms energy: -163.595929 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.294 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -597.395478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.395478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.427880 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.003 local terms energy: -159.031589 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -595.557078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.735119 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.000 local terms energy: -167.991983 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -573.041661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.167999 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.156 local terms energy: -147.014636 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -526.900381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.174906 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -148.599 Base-Backbone interact. energy: 1.609 local terms energy: -132.545451 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.647 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -531.277234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.277234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.745030 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.531 local terms energy: -129.646303 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -39.580 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -499.860605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.860605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.274216 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.412 local terms energy: -123.206111 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -485.033336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.033336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848857 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -129.081 Base-Backbone interact. energy: -0.338 local terms energy: -127.979186 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -508.277096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.277096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843614 (E_RNA) where: Base-Base interactions energy: -375.620 where: short stacking energy: -138.622 Base-Backbone interact. energy: -1.014 local terms energy: -132.209571 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -505.247013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.247013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.925150 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -146.324 Base-Backbone interact. energy: 0.401 local terms energy: -123.132005 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -611.738970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.738970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156811 (E_RNA) where: Base-Base interactions energy: -445.427 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.001 local terms energy: -166.728679 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -603.103389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131658 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.005 local terms energy: -164.049737 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -598.742301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097462 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.248 local terms energy: -167.734020 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -540.720010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.721232 (E_RNA) where: Base-Base interactions energy: -394.479 where: short stacking energy: -149.276 Base-Backbone interact. energy: -1.158 local terms energy: -149.084617 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -558.215707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405657 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.033 local terms energy: -146.730489 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -527.574523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.083975 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -150.941 Base-Backbone interact. energy: 5.538 local terms energy: -127.591982 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -37.110 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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -490.034715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.034715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.629906 (E_RNA) where: Base-Base interactions energy: -363.132 where: short stacking energy: -135.651 Base-Backbone interact. energy: 1.551 local terms energy: -131.049320 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -511.042168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.042168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687794 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -146.214 Base-Backbone interact. energy: 8.086 local terms energy: -129.022754 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -483.216179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.216179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.044572 (E_RNA) where: Base-Base interactions energy: -368.673 where: short stacking energy: -131.987 Base-Backbone interact. energy: 6.359 local terms energy: -121.729926 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.138 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: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -517.407448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.407448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.249093 (E_RNA) where: Base-Base interactions energy: -385.641 where: short stacking energy: -142.195 Base-Backbone interact. energy: 0.630 local terms energy: -133.237514 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.842 (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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -613.792572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.792572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900776 (E_RNA) where: Base-Base interactions energy: -454.788 where: short stacking energy: -178.475 Base-Backbone interact. energy: -0.280 local terms energy: -158.832643 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.606 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: 76 Temperature: 0.950000 Total energy: -608.512845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.666279 (E_RNA) where: Base-Base interactions energy: -444.674 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.005 local terms energy: -163.987213 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -600.783130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.040781 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -169.074352 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -541.295539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.295539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.767168 (E_RNA) where: Base-Base interactions energy: -398.447 where: short stacking energy: -147.739 Base-Backbone interact. energy: 0.231 local terms energy: -143.551239 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -557.826128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226678 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.478 local terms energy: -141.128362 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -44.234 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -516.159700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.159700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083449 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -145.634 Base-Backbone interact. energy: 0.410 local terms energy: -127.646119 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -512.130076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.130076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910265 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -139.964 Base-Backbone interact. energy: 0.452 local terms energy: -144.171376 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -39.648 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: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -489.432949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.432949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.311972 (E_RNA) where: Base-Base interactions energy: -351.963 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.060 local terms energy: -142.288639 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 4.879 (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: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -504.710608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.710608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961939 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -136.088 Base-Backbone interact. energy: 3.657 local terms energy: -132.041816 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -477.280193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.280193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.385611 (E_RNA) where: Base-Base interactions energy: -372.417 where: short stacking energy: -131.673 Base-Backbone interact. energy: 1.396 local terms energy: -108.364671 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -613.829412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.829412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.921031 (E_RNA) where: Base-Base interactions energy: -451.030 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.280 local terms energy: -162.611288 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.176 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -603.435120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581642 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -173.560 Base-Backbone interact. energy: 3.569 local terms energy: -165.189723 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -591.859906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.859906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128441 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.003 local terms energy: -156.397664 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -567.425310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.425310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.581074 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.219 local terms energy: -145.612306 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -524.292445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.292445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.669826 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.196 local terms energy: -133.780370 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -529.734548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.734548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359351 (E_RNA) where: Base-Base interactions energy: -397.239 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.610 local terms energy: -132.509429 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -41.890 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -522.627944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.627944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333177 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -145.880 Base-Backbone interact. energy: 1.527 local terms energy: -134.005478 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -40.238 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: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -503.461811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.461811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.441333 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -141.572 Base-Backbone interact. energy: 0.644 local terms energy: -131.285677 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -35.765 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: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -486.340896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.340896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.260338 (E_RNA) where: Base-Base interactions energy: -364.587 where: short stacking energy: -132.491 Base-Backbone interact. energy: 1.174 local terms energy: -123.847055 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -497.458120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.458120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489924 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -139.566 Base-Backbone interact. energy: 0.931 local terms energy: -132.312664 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -36.728 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -615.713965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.713965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.733765 (E_RNA) where: Base-Base interactions energy: -440.977 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.000 local terms energy: -174.977289 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.020 (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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -601.914007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171274 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.004 local terms energy: -162.498983 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -573.822170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.822170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056638 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.300 local terms energy: -147.410452 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -581.235773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910247 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.575 local terms energy: -161.820564 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -543.300471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560630 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -147.138 Base-Backbone interact. energy: 0.571 local terms energy: -146.658671 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -523.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.796676 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -138.242 Base-Backbone interact. energy: 0.529 local terms energy: -138.962989 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -511.925166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.925166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.472764 (E_RNA) where: Base-Base interactions energy: -376.136 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.846 local terms energy: -135.490735 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -39.503 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -492.748548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.748548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505127 (E_RNA) where: Base-Base interactions energy: -364.700 where: short stacking energy: -134.732 Base-Backbone interact. energy: 3.088 local terms energy: -133.893653 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -505.839667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.839667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.512388 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -138.671 Base-Backbone interact. energy: 1.098 local terms energy: -129.925329 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -39.006 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: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -488.117517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.117517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.799577 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -130.992 Base-Backbone interact. energy: 0.590 local terms energy: -131.173682 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.249686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.249686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692514 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.005 local terms energy: -169.736039 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -611.643065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.643065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926105 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.000 local terms energy: -168.240078 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -566.672716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.672716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135039 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -162.166 Base-Backbone interact. energy: 1.278 local terms energy: -147.566978 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -45.623 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -544.634250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174598 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -157.518 Base-Backbone interact. energy: 2.075 local terms energy: -140.664970 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -582.777228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942388 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.002 local terms energy: -148.681640 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -532.150800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.150800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.566918 (E_RNA) where: Base-Base interactions energy: -387.308 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.968 local terms energy: -144.291084 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -524.300496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.300496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.789031 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -139.717 Base-Backbone interact. energy: 0.889 local terms energy: -136.631548 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -500.445355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.445355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.967894 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.419 local terms energy: -130.152070 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -480.812812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.812812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.316923 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -135.596 Base-Backbone interact. energy: -0.443 local terms energy: -124.481497 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -35.232 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: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -485.739302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.739302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.623232 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -141.476 Base-Backbone interact. energy: 0.903 local terms energy: -107.206482 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -615.807612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.807612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.933316 (E_RNA) where: Base-Base interactions energy: -447.294 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.001 local terms energy: -168.673704 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.126 (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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -609.553604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.553604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.675583 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.000 local terms energy: -168.097151 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -568.551411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739404 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.132 local terms energy: -147.510710 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -44.861 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -553.209585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.209585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.514064 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -157.289 Base-Backbone interact. energy: 3.138 local terms energy: -139.637591 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.206 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -578.754594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004463 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.002 local terms energy: -150.618383 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -522.890529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.890529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030632 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -139.190 Base-Backbone interact. energy: -0.849 local terms energy: -138.127642 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -515.767593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.767593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.435428 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -143.018 Base-Backbone interact. energy: 6.658 local terms energy: -139.623683 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -520.292549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.292549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382877 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.281 local terms energy: -138.170243 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -485.338948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.338948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.262776 (E_RNA) where: Base-Base interactions energy: -364.708 where: short stacking energy: -140.486 Base-Backbone interact. energy: 1.567 local terms energy: -129.121828 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -466.513648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.513648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.505656 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.004 local terms energy: -123.704646 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -609.033334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.033334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.310520 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.003 local terms energy: -169.308162 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -602.162139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606929 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.280 local terms energy: -158.822152 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.480 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: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -570.872675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114756 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.088 local terms energy: -152.871697 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -582.728869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017800 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.213 local terms energy: -150.185543 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.269 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: 81 Temperature: 1.100000 Total energy: -550.906613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.906613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.364524 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -151.865 Base-Backbone interact. energy: 0.432 local terms energy: -145.268825 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -528.952507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.952507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.213292 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.973 local terms energy: -124.551581 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -35.747 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -515.754056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.754056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.395134 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -147.496 Base-Backbone interact. energy: 1.099 local terms energy: -139.999997 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -489.807962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.807962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.882603 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -140.175 Base-Backbone interact. energy: 1.499 local terms energy: -127.866342 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -514.261106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.261106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.489376 (E_RNA) where: Base-Base interactions energy: -395.020 where: short stacking energy: -151.097 Base-Backbone interact. energy: 4.057 local terms energy: -123.526458 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -40.465 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: 81 Temperature: 1.350000 Total energy: -488.649757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.649757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.028049 (E_RNA) where: Base-Base interactions energy: -361.664 where: short stacking energy: -138.380 Base-Backbone interact. energy: 1.141 local terms energy: -129.505041 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.378 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -616.029385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.029385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.057536 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.004 local terms energy: -167.137922 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -48.826 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -608.460740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.460740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.743351 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.003 local terms energy: -162.477725 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -589.016312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.016312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470110 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.001 local terms energy: -154.176900 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -567.658032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415689 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.008 local terms energy: -142.873975 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -50.132 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -548.992176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.992176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373732 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -151.554 Base-Backbone interact. energy: 1.776 local terms energy: -140.557819 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -541.187250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.187250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.518531 (E_RNA) where: Base-Base interactions energy: -392.773 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.314 local terms energy: -148.679610 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -542.977122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.977122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.403591 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -152.208 Base-Backbone interact. energy: 1.933 local terms energy: -141.263758 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -497.658063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.658063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181890 (E_RNA) where: Base-Base interactions energy: -384.159 where: short stacking energy: -143.129 Base-Backbone interact. energy: 3.640 local terms energy: -118.663268 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -509.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.058608 (E_RNA) where: Base-Base interactions energy: -377.675 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.212 local terms energy: -132.171982 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -37.500 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: 82 Temperature: 1.350000 Total energy: -484.847754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.847754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264413 (E_RNA) where: Base-Base interactions energy: -362.110 where: short stacking energy: -136.508 Base-Backbone interact. energy: 0.443 local terms energy: -125.597302 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -619.655469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.655469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.904272 (E_RNA) where: Base-Base interactions energy: -446.173 where: short stacking energy: -175.102 Base-Backbone interact. energy: 0.477 local terms energy: -174.208767 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -51.704 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -602.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157899 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.240 local terms energy: -166.320479 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -589.201429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432777 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.000 local terms energy: -159.590239 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -51.491 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -571.886275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.886275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991476 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.064 local terms energy: -143.008855 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.418 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -553.181746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421972 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -152.305 Base-Backbone interact. energy: 1.592 local terms energy: -144.269272 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -512.238277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.238277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.193650 (E_RNA) where: Base-Base interactions energy: -387.217 where: short stacking energy: -143.559 Base-Backbone interact. energy: 4.566 local terms energy: -130.542745 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -524.223099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.223099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.547497 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -147.361 Base-Backbone interact. energy: 0.795 local terms energy: -129.218547 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -495.213609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.213609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.672854 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -137.673 Base-Backbone interact. energy: 5.601 local terms energy: -135.747472 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -516.362245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.362245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.576752 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -144.125 Base-Backbone interact. energy: 0.335 local terms energy: -130.546742 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -480.147533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.147533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.930772 (E_RNA) where: Base-Base interactions energy: -350.901 where: short stacking energy: -129.648 Base-Backbone interact. energy: 0.834 local terms energy: -131.863103 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.783 (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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -611.993482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.993482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.162006 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.001 local terms energy: -172.749498 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -603.942481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.942481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006815 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.017 local terms energy: -166.401230 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -580.890885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104866 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.532 local terms energy: -159.655492 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -47.320 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -586.696413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062120 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.001 local terms energy: -155.953178 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -548.172455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.752705 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.884 local terms energy: -147.424307 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -520.917666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.917666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.234130 (E_RNA) where: Base-Base interactions energy: -381.340 where: short stacking energy: -147.584 Base-Backbone interact. energy: -1.154 local terms energy: -142.740294 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 4.316 (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: 84 Temperature: 1.200000 Total energy: -508.394866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.394866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.889355 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.550 local terms energy: -151.343478 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 1.494 (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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -512.395388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.395388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191472 (E_RNA) where: Base-Base interactions energy: -384.139 where: short stacking energy: -140.272 Base-Backbone interact. energy: 0.982 local terms energy: -132.397836 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -494.975642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.975642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.911194 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -136.581 Base-Backbone interact. energy: 5.215 local terms energy: -127.223974 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. 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: -482.127823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.127823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.060289 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -126.544 Base-Backbone interact. energy: -0.290 local terms energy: -125.747703 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -613.622509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.622509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729831 (E_RNA) where: Base-Base interactions energy: -447.124 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.001 local terms energy: -166.605503 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.188 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -604.696393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.090417 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.686571 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.178 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: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -595.356654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882767 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.005834 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -48.643 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: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -580.508763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.508763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824276 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.001 local terms energy: -154.361687 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -524.125467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.125467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.840139 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.190 local terms energy: -137.933458 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -506.808331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.808331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.590360 (E_RNA) where: Base-Base interactions energy: -372.800 where: short stacking energy: -135.925 Base-Backbone interact. energy: 1.134 local terms energy: -136.924093 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -523.495895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.376082 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -137.680 Base-Backbone interact. energy: 2.664 local terms energy: -139.751257 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -505.417646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.417646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.512257 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -133.531 Base-Backbone interact. energy: -1.233 local terms energy: -132.451209 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 2.095 (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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -513.467378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.467378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.558428 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -138.479 Base-Backbone interact. energy: 3.176 local terms energy: -140.792148 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -465.892782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.215084 (E_RNA) where: Base-Base interactions energy: -355.901 where: short stacking energy: -127.554 Base-Backbone interact. energy: 0.410 local terms energy: -114.723993 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -606.607432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.607432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861336 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.002 local terms energy: -164.511016 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -603.925490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.925490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.077263 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.001 local terms energy: -162.356953 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -585.019404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.384303 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.002 local terms energy: -152.717607 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -599.569457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.569457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817830 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.002 local terms energy: -163.672157 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -534.634087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.634087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830122 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -145.704 Base-Backbone interact. energy: 0.892 local terms energy: -138.019241 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -39.633 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -507.876151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.876151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.660437 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -139.839 Base-Backbone interact. energy: -1.576 local terms energy: -139.931105 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -524.290865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.290865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.204368 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.143 local terms energy: -143.634803 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -518.310839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.310839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.218990 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -136.409 Base-Backbone interact. energy: 2.388 local terms energy: -144.337246 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -461.581037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.581037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.732650 (E_RNA) where: Base-Base interactions energy: -344.274 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.256 local terms energy: -121.202581 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -511.774918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.774918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.893781 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -134.918 Base-Backbone interact. energy: 0.401 local terms energy: -131.461928 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -608.059927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.276974 (E_RNA) where: Base-Base interactions energy: -442.503 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.009 local terms energy: -165.764993 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -52.004 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -606.158710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.158710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294104 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.003 local terms energy: -167.161683 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.490 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -595.464351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596235 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.002 local terms energy: -166.849340 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.121 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -591.654787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.654787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.909838 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.013 local terms energy: -158.824013 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -532.248333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.248333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.612726 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -141.295 Base-Backbone interact. energy: 1.367 local terms energy: -145.267812 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -536.057093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.131865 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -142.774 Base-Backbone interact. energy: 0.040 local terms energy: -144.409242 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -509.139783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.569295 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.907 local terms energy: -139.740995 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -471.408893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.408893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.704433 (E_RNA) where: Base-Base interactions energy: -347.592 where: short stacking energy: -129.398 Base-Backbone interact. energy: -0.391 local terms energy: -127.721375 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -504.139510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.139510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.161855 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.228 local terms energy: -136.757253 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -40.298 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -502.183527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.183527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.141907 (E_RNA) where: Base-Base interactions energy: -385.833 where: short stacking energy: -141.383 Base-Backbone interact. energy: 1.263 local terms energy: -119.607422 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -606.414031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.414031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765501 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.005 local terms energy: -166.666366 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -609.763850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.763850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.049037 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.000 local terms energy: -169.930253 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -608.439877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.439877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566934 (E_RNA) where: Base-Base interactions energy: -442.327 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.000 local terms energy: -166.239532 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -596.705802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.705802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.755163 (E_RNA) where: Base-Base interactions energy: -433.772 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.168 local terms energy: -162.814400 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.403 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -536.532531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.532531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.008268 (E_RNA) where: Base-Base interactions energy: -398.595 where: short stacking energy: -144.909 Base-Backbone interact. energy: 3.067 local terms energy: -141.479776 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -524.270963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.282659 (E_RNA) where: Base-Base interactions energy: -389.956 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.794 local terms energy: -134.532977 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -500.905890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.905890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.304352 (E_RNA) where: Base-Base interactions energy: -366.692 where: short stacking energy: -131.201 Base-Backbone interact. energy: 0.605 local terms energy: -135.217367 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -36.457 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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -488.858836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.858836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.433638 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -128.617 Base-Backbone interact. energy: 2.670 local terms energy: -121.244698 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -504.793499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.793499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275033 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -146.622 Base-Backbone interact. energy: 1.825 local terms energy: -124.204407 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -39.672 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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -490.182172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.182172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982102 (E_RNA) where: Base-Base interactions energy: -368.445 where: short stacking energy: -140.039 Base-Backbone interact. energy: -0.072 local terms energy: -126.080014 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -609.819766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119021 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.004 local terms energy: -171.283246 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.299 (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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -601.657286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173556 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.042 local terms energy: -161.499415 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -604.812362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.812362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997987 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.125 local terms energy: -164.406590 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -586.189634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515225 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.002 local terms energy: -148.777179 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -50.336 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -536.393281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.393281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881694 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.701 local terms energy: -134.379400 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -509.292421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.292421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864698 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.316 local terms energy: -131.018177 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -517.112651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.112651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.776761 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -142.862 Base-Backbone interact. energy: 2.091 local terms energy: -126.184532 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -35.551 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: 89 Temperature: 1.250000 Total energy: -503.947369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.947369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.921415 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -136.662 Base-Backbone interact. energy: 0.584 local terms energy: -138.708837 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. 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: -477.852874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.852874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.237449 (E_RNA) where: Base-Base interactions energy: -354.751 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.297 local terms energy: -126.189784 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -513.046471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.563438 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -143.712 Base-Backbone interact. energy: 2.832 local terms energy: -132.454801 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.964171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.964171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.377117 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.291 local terms energy: -168.651838 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -53.500 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -602.953012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.953012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132417 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.002 local terms energy: -163.483848 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -602.643729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.228984 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.000 local terms energy: -163.285354 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -590.005681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.195261 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.131 local terms energy: -156.058656 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -535.479176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.007796 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -146.470 Base-Backbone interact. energy: 0.427 local terms energy: -138.694225 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -41.494 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -512.382916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.382916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.753475 (E_RNA) where: Base-Base interactions energy: -386.965 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.431 local terms energy: -125.358332 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.526 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -528.435192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.435192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.939758 (E_RNA) where: Base-Base interactions energy: -398.167 where: short stacking energy: -144.604 Base-Backbone interact. energy: 0.926 local terms energy: -132.698928 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -41.303 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: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -507.939196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.939196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.028657 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -140.168 Base-Backbone interact. energy: 0.321 local terms energy: -130.575331 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -483.236354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.236354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.214503 (E_RNA) where: Base-Base interactions energy: -356.836 where: short stacking energy: -131.141 Base-Backbone interact. energy: 0.194 local terms energy: -128.803647 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -460.122337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.122337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.955978 (E_RNA) where: Base-Base interactions energy: -349.230 where: short stacking energy: -130.482 Base-Backbone interact. energy: 8.880 local terms energy: -123.606594 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -33.195 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: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -611.503401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.503401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.786576 (E_RNA) where: Base-Base interactions energy: -447.378 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.049 local terms energy: -164.359456 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -604.822823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876370 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.000 local terms energy: -163.506459 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -595.568639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.568639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105391 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.004 local terms energy: -167.597017 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -598.614226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.614226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839939 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.211 local terms energy: -159.764553 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.355 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: 91 Temperature: 1.100000 Total energy: -544.222060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.222060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.103930 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -148.631 Base-Backbone interact. energy: 0.526 local terms energy: -148.026073 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -535.657015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.657015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.383485 (E_RNA) where: Base-Base interactions energy: -388.559 where: short stacking energy: -144.538 Base-Backbone interact. energy: 0.250 local terms energy: -148.074675 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -519.895897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.493375 (E_RNA) where: Base-Base interactions energy: -385.927 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.590 local terms energy: -136.976796 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 3.597 (S_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: 91 Temperature: 1.250000 Total energy: -506.533575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.533575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.532675 (E_RNA) where: Base-Base interactions energy: -380.303 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.147 local terms energy: -127.473272 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -508.719297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.719297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.007687 (E_RNA) where: Base-Base interactions energy: -368.808 where: short stacking energy: -137.535 Base-Backbone interact. energy: 3.929 local terms energy: -145.128563 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -436.423472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.423472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.238506 (E_RNA) where: Base-Base interactions energy: -325.463 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.512 local terms energy: -114.263434 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.947998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.947998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.322766 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.001 local terms energy: -173.412786 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -602.932398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265435 (E_RNA) where: Base-Base interactions energy: -442.311 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.001 local terms energy: -160.952870 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -595.082422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.247337 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.000 local terms energy: -155.693790 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -590.980003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494397 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.296 local terms energy: -153.214279 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -540.098093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.098093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960373 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.275 local terms energy: -146.845631 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -530.217055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.217055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512116 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -150.211 Base-Backbone interact. energy: 0.014 local terms energy: -129.529572 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.740 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -523.748324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.748324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.589311 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -148.371 Base-Backbone interact. energy: 1.828 local terms energy: -140.211506 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -492.096210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.096210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.146880 (E_RNA) where: Base-Base interactions energy: -360.992 where: short stacking energy: -136.519 Base-Backbone interact. energy: 2.064 local terms energy: -136.218561 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -497.463435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.409381 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -141.730 Base-Backbone interact. energy: 0.729 local terms energy: -119.033620 where: bonds (distance) C4'-P energy: -9.707 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -462.507044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.507044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.712076 (E_RNA) where: Base-Base interactions energy: -356.039 where: short stacking energy: -136.982 Base-Backbone interact. energy: 3.936 local terms energy: -111.609410 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -609.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812577 (E_RNA) where: Base-Base interactions energy: -446.764 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.122 local terms energy: -162.926466 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -47.685 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: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -600.480020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737081 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.001 local terms energy: -158.112044 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -596.807636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833213 (E_RNA) where: Base-Base interactions energy: -440.854 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -155.978656 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -593.330952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458531 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.005 local terms energy: -153.997337 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -534.700986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.700986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545594 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.991 local terms energy: -147.522005 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -549.303600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.303600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689695 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -149.183 Base-Backbone interact. energy: 1.802 local terms energy: -146.682790 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -506.079430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.079430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.415466 (E_RNA) where: Base-Base interactions energy: -382.460 where: short stacking energy: -149.226 Base-Backbone interact. energy: 0.220 local terms energy: -125.176437 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 1.336 (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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -493.009140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.009140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.316875 (E_RNA) where: Base-Base interactions energy: -370.389 where: short stacking energy: -132.766 Base-Backbone interact. energy: 11.000 local terms energy: -133.927453 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -483.531582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.531582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.931734 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -129.659 Base-Backbone interact. energy: 1.818 local terms energy: -111.209184 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 1.400 (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: 93 Temperature: 1.350000 Total energy: -496.952985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.952985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.502195 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -137.788 Base-Backbone interact. energy: 1.879 local terms energy: -137.277424 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -601.781495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945338 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.239 local terms energy: -166.571643 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -600.534355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.534355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808617 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.014 local terms energy: -163.271712 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -589.039563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241464 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.002 local terms energy: -151.828534 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -588.186796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.186796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384954 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -155.936095 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -543.149698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.149698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.281403 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -149.848 Base-Backbone interact. energy: 3.295 local terms energy: -143.920213 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -41.525 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -535.492655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.492655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.026808 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -144.437 Base-Backbone interact. energy: 3.962 local terms energy: -134.491392 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -490.763026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.763026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167132 (E_RNA) where: Base-Base interactions energy: -369.372 where: short stacking energy: -130.751 Base-Backbone interact. energy: -0.666 local terms energy: -122.129408 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -495.375461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.375461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.048196 (E_RNA) where: Base-Base interactions energy: -367.307 where: short stacking energy: -142.793 Base-Backbone interact. energy: 2.038 local terms energy: -137.778343 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -38.412 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -489.750115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.750115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.955467 (E_RNA) where: Base-Base interactions energy: -359.062 where: short stacking energy: -126.929 Base-Backbone interact. energy: -0.072 local terms energy: -131.822199 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 1.205 (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: 94 Temperature: 1.350000 Total energy: -482.651505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.130496 (E_RNA) where: Base-Base interactions energy: -377.125 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.688 local terms energy: -107.692806 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -610.765847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.926836 (E_RNA) where: Base-Base interactions energy: -449.856 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.001 local terms energy: -161.069611 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -604.757825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.757825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.796049 (E_RNA) where: Base-Base interactions energy: -445.783 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.332310 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -590.369278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620272 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.000 local terms energy: -156.134795 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -48.826 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -597.382042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789069 (E_RNA) where: Base-Base interactions energy: -438.844 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.000 local terms energy: -158.944340 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -53.476 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -552.185768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489077 (E_RNA) where: Base-Base interactions energy: -405.804 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.061 local terms energy: -146.624147 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -529.519974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.519974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.902406 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -144.020 Base-Backbone interact. energy: -0.631 local terms energy: -145.455479 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -40.411 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: 95 Temperature: 1.200000 Total energy: -501.102788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.102788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511750 (E_RNA) where: Base-Base interactions energy: -366.453 where: short stacking energy: -140.815 Base-Backbone interact. energy: -1.110 local terms energy: -135.949237 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 2.409 (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: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -499.753170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.753170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.667007 (E_RNA) where: Base-Base interactions energy: -367.460 where: short stacking energy: -137.111 Base-Backbone interact. energy: 0.745 local terms energy: -133.952165 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -509.805456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.805456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773884 (E_RNA) where: Base-Base interactions energy: -367.109 where: short stacking energy: -135.080 Base-Backbone interact. energy: 1.537 local terms energy: -147.201976 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 2.968 (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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -480.997038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.997038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.003305 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -134.455 Base-Backbone interact. energy: 1.386 local terms energy: -124.758403 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -624.052975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.052975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.162321 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -175.406 Base-Backbone interact. energy: -0.000 local terms energy: -175.347665 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -51.317 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.966506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.966506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096445 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.003 local terms energy: -164.291476 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -599.229698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520886 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.000 local terms energy: -169.007994 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -593.792466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.792466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172890 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.042 local terms energy: -155.685668 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -536.552892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.552892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.127283 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.506 local terms energy: -146.367825 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -532.383421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.383421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.005900 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -156.346 Base-Backbone interact. energy: 0.577 local terms energy: -135.614830 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -41.739 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -480.379992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.379992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.866731 (E_RNA) where: Base-Base interactions energy: -358.355 where: short stacking energy: -132.387 Base-Backbone interact. energy: 5.845 local terms energy: -129.356606 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -506.616323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.616323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.659247 (E_RNA) where: Base-Base interactions energy: -369.713 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.211 local terms energy: -137.735341 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -496.716401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.716401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.528157 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.565 local terms energy: -125.418217 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -34.779 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -475.185165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.185165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.909291 (E_RNA) where: Base-Base interactions energy: -359.523 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.122 local terms energy: -122.264389 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -615.833282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.833282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.934801 (E_RNA) where: Base-Base interactions energy: -452.778 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.003 local terms energy: -163.153987 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -607.056048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.248014 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.001 local terms energy: -161.122329 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.681 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: 97 Temperature: 1.000000 Total energy: -599.304344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539628 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.042 local terms energy: -161.421575 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -599.342344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.342344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.735048 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.000 local terms energy: -167.146090 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -544.567979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.567979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.869339 (E_RNA) where: Base-Base interactions energy: -399.017 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.307 local terms energy: -145.544617 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -539.269903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.269903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.057818 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -150.918 Base-Backbone interact. energy: 8.659 local terms energy: -140.016691 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -39.902 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -490.274402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.274402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.106940 (E_RNA) where: Base-Base interactions energy: -367.017 where: short stacking energy: -136.541 Base-Backbone interact. energy: 3.088 local terms energy: -129.178093 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -503.180591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.180591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.305195 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -128.134 Base-Backbone interact. energy: 0.417 local terms energy: -137.703776 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 1.125 (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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -508.723436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.723436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.611235 (E_RNA) where: Base-Base interactions energy: -379.425 where: short stacking energy: -141.280 Base-Backbone interact. energy: 0.058 local terms energy: -130.572726 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -483.453239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.453239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.946345 (E_RNA) where: Base-Base interactions energy: -358.242 where: short stacking energy: -133.351 Base-Backbone interact. energy: 1.547 local terms energy: -129.250694 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -616.475044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.475044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.695769 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -170.619 Base-Backbone interact. energy: 0.315 local terms energy: -172.291398 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -613.809107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.809107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.118555 (E_RNA) where: Base-Base interactions energy: -448.161 where: short stacking energy: -177.618 Base-Backbone interact. energy: -0.002 local terms energy: -165.956408 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.360 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -596.350807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.800271 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.001 local terms energy: -164.397711 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -599.993023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.111281 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.000 local terms energy: -157.961931 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -52.095 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -538.990674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.990674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282303 (E_RNA) where: Base-Base interactions energy: -400.468 where: short stacking energy: -153.320 Base-Backbone interact. energy: 2.033 local terms energy: -141.846576 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 1.292 (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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -527.974091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.974091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.109955 (E_RNA) where: Base-Base interactions energy: -383.069 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.587 local terms energy: -146.454721 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 2.136 (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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -510.017745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.017745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.619040 (E_RNA) where: Base-Base interactions energy: -375.728 where: short stacking energy: -139.959 Base-Backbone interact. energy: 0.955 local terms energy: -140.845810 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -498.230933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.230933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.429629 (E_RNA) where: Base-Base interactions energy: -366.065 where: short stacking energy: -136.775 Base-Backbone interact. energy: -0.601 local terms energy: -132.764343 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -488.138289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.138289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.361208 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.487 local terms energy: -121.561635 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -37.327 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -495.726427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.726427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.691967 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -137.889 Base-Backbone interact. energy: 6.299 local terms energy: -123.896312 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -615.994634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.994634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565074 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -178.526 Base-Backbone interact. energy: -0.001 local terms energy: -168.842881 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -50.412 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -605.228661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.563403 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.001 local terms energy: -170.642286 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -593.672774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921720 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.576 local terms energy: -156.301759 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -596.132756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311263 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.002 local terms energy: -157.587301 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -534.789840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.140303 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -139.576 Base-Backbone interact. energy: 2.906 local terms energy: -141.990447 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -41.793 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -527.279235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.279235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.501601 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -143.775 Base-Backbone interact. energy: 0.298 local terms energy: -151.558246 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -524.361812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.361812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.758943 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -140.485 Base-Backbone interact. energy: -2.767 local terms energy: -129.426742 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -39.353 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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -504.220005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536745 (E_RNA) where: Base-Base interactions energy: -374.581 where: short stacking energy: -137.800 Base-Backbone interact. energy: 0.187 local terms energy: -134.142751 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -494.326325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.326325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.786298 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -136.024 Base-Backbone interact. energy: 1.511 local terms energy: -132.815977 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -490.754721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.754721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.909157 (E_RNA) where: Base-Base interactions energy: -360.646 where: short stacking energy: -138.285 Base-Backbone interact. energy: -0.026 local terms energy: -133.236685 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 3.154 (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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -611.621594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.621594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.829933 (E_RNA) where: Base-Base interactions energy: -447.334 where: short stacking energy: -174.576 Base-Backbone interact. energy: -0.013 local terms energy: -164.483090 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -606.714980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.981382 (E_RNA) where: Base-Base interactions energy: -446.348 where: short stacking energy: -176.071 Base-Backbone interact. energy: -0.025 local terms energy: -160.608109 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -604.839769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.839769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.000682 (E_RNA) where: Base-Base interactions energy: -447.007 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.001 local terms energy: -158.128247 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -595.656436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076199 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.165 local terms energy: -155.875167 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -549.674277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.674277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334239 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -157.129 Base-Backbone interact. energy: 0.426 local terms energy: -137.308405 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -522.264860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.264860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.904680 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -132.384 Base-Backbone interact. energy: 1.218 local terms energy: -141.260662 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -36.936 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -522.914957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.914957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.427463 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -136.925 Base-Backbone interact. energy: -1.270 local terms energy: -134.403159 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.729 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: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -509.938390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.938390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.424769 (E_RNA) where: Base-Base interactions energy: -398.327 where: short stacking energy: -151.660 Base-Backbone interact. energy: 0.796 local terms energy: -112.893810 where: bonds (distance) C4'-P energy: -7.564 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -41.060 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -489.288748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.288748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.192431 (E_RNA) where: Base-Base interactions energy: -360.205 where: short stacking energy: -129.169 Base-Backbone interact. energy: 1.590 local terms energy: -134.577329 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -511.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634107 (E_RNA) where: Base-Base interactions energy: -374.739 where: short stacking energy: -136.325 Base-Backbone interact. energy: 2.136 local terms energy: -140.030989 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -609.109397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.109397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.354297 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.002 local terms energy: -171.132611 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -601.810747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.832991 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.001 local terms energy: -173.693649 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.173207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.376228 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.004 local terms energy: -163.731537 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -596.542710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757394 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.010 local terms energy: -154.692299 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -50.963 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -529.967251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.967251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479223 (E_RNA) where: Base-Base interactions energy: -390.425 where: short stacking energy: -143.732 Base-Backbone interact. energy: 1.313 local terms energy: -141.367383 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -41.465 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -526.875583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.875583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.618960 (E_RNA) where: Base-Base interactions energy: -386.745 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.460 local terms energy: -140.413908 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -37.833 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -516.297955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.297955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.840377 (E_RNA) where: Base-Base interactions energy: -385.700 where: short stacking energy: -144.167 Base-Backbone interact. energy: 0.250 local terms energy: -133.389883 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 2.542 (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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -486.147194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.147194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.922704 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -134.112 Base-Backbone interact. energy: 3.771 local terms energy: -119.132617 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -508.105942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.105942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903142 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -137.888 Base-Backbone interact. energy: 1.652 local terms energy: -124.945400 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -499.811778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.811778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.595507 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -141.307 Base-Backbone interact. energy: 0.154 local terms energy: -127.448075 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -616.222126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.222126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.593114 (E_RNA) where: Base-Base interactions energy: -448.285 where: short stacking energy: -180.019 Base-Backbone interact. energy: -0.000 local terms energy: -168.307908 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -48.665 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -604.341790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.501501 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.001 local terms energy: -167.334180 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -594.101135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353365 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.001 local terms energy: -154.134260 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.343 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: 102 Temperature: 1.050000 Total energy: -588.680446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900591 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.002 local terms energy: -160.869551 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -52.552 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -543.698596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.698596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.695841 (E_RNA) where: Base-Base interactions energy: -397.499 where: short stacking energy: -151.351 Base-Backbone interact. energy: 0.842 local terms energy: -148.038673 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -522.019997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.019997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.021951 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -142.444 Base-Backbone interact. energy: -1.199 local terms energy: -134.982682 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 2.002 (S_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: -511.487463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.487463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941171 (E_RNA) where: Base-Base interactions energy: -375.962 where: short stacking energy: -137.763 Base-Backbone interact. energy: -1.037 local terms energy: -135.941928 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 1.454 (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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -504.549819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.549819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.107334 (E_RNA) where: Base-Base interactions energy: -372.596 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.688 local terms energy: -131.822736 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -516.961909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.961909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.316314 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -141.772 Base-Backbone interact. energy: 4.814 local terms energy: -139.225127 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -501.279719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.279719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.262443 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -139.495 Base-Backbone interact. energy: 5.687 local terms energy: -134.516209 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -611.233506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.233506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.370512 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.001 local terms energy: -163.598806 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.365 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: 103 Temperature: 0.950000 Total energy: -605.618269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818925 (E_RNA) where: Base-Base interactions energy: -451.112 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.003 local terms energy: -154.703873 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -50.984 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -596.173347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299898 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -164.265623 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -596.972020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.972020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357386 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.289 local terms energy: -166.348162 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.898 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -537.588112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.786309 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -147.644 Base-Backbone interact. energy: 1.266 local terms energy: -139.831535 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -521.423625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.423625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.970768 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -146.198 Base-Backbone interact. energy: 2.171 local terms energy: -134.609859 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -522.569407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.569407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.960719 (E_RNA) where: Base-Base interactions energy: -385.868 where: short stacking energy: -136.475 Base-Backbone interact. energy: 8.641 local terms energy: -145.734251 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -504.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085212 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -137.679 Base-Backbone interact. energy: -0.038 local terms energy: -137.762602 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -501.151513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.151513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.385058 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -133.288 Base-Backbone interact. energy: -1.008 local terms energy: -128.309839 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -488.592064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.592064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.717146 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.829 local terms energy: -119.980612 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -612.247546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.247546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.400786 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.001 local terms energy: -170.118620 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -52.431 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -601.390383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714971 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.002 local terms energy: -156.731652 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -591.468227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590012 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.212 local terms energy: -152.748268 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -600.611374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.611374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956779 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.000 local terms energy: -172.150208 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -525.679095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.679095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211590 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -146.922 Base-Backbone interact. energy: 2.044 local terms energy: -139.790806 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -532.355367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.355367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586677 (E_RNA) where: Base-Base interactions energy: -395.637 where: short stacking energy: -148.634 Base-Backbone interact. energy: -1.347 local terms energy: -135.602462 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -530.457534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.302162 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.003 local terms energy: -135.795618 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -521.069133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.069133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066765 (E_RNA) where: Base-Base interactions energy: -382.448 where: short stacking energy: -141.712 Base-Backbone interact. energy: 0.177 local terms energy: -139.796576 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -483.679596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.679596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.496627 (E_RNA) where: Base-Base interactions energy: -367.922 where: short stacking energy: -138.420 Base-Backbone interact. energy: 2.620 local terms energy: -126.195438 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -487.734330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.734330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.511825 (E_RNA) where: Base-Base interactions energy: -351.152 where: short stacking energy: -124.684 Base-Backbone interact. energy: 1.922 local terms energy: -140.281721 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -608.563998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.563998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.805087 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.000 local terms energy: -162.572629 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -50.128 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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -599.996101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.130242 (E_RNA) where: Base-Base interactions energy: -446.997 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.001 local terms energy: -153.132005 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -597.264876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.264876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608318 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.262 local terms energy: -162.923984 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -599.222435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643124 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.006 local terms energy: -166.016796 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -53.064 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -525.007732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.007732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.968291 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -146.564 Base-Backbone interact. energy: 0.723 local terms energy: -141.621340 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -537.719111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.719111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.580276 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -154.273 Base-Backbone interact. energy: 0.518 local terms energy: -138.165814 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -536.872606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453598 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -140.907 Base-Backbone interact. energy: -1.096 local terms energy: -131.489757 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -518.435895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.435895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729477 (E_RNA) where: Base-Base interactions energy: -377.262 where: short stacking energy: -132.004 Base-Backbone interact. energy: 0.558 local terms energy: -142.025456 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -499.216721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.216721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.756027 (E_RNA) where: Base-Base interactions energy: -374.327 where: short stacking energy: -139.271 Base-Backbone interact. energy: 2.141 local terms energy: -133.570515 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -498.231116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.231116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.246848 (E_RNA) where: Base-Base interactions energy: -371.064 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.424 local terms energy: -129.758619 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -608.211621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.211621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.348797 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.001 local terms energy: -166.007507 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -48.988 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: 106 Temperature: 0.950000 Total energy: -606.861813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.005514 (E_RNA) where: Base-Base interactions energy: -443.946 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.003 local terms energy: -163.056438 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.230 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: 106 Temperature: 1.000000 Total energy: -598.093023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368236 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.001 local terms energy: -164.553605 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -585.924525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407345 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.003 local terms energy: -151.798688 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -549.196878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.196878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596637 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -150.637 Base-Backbone interact. energy: 0.002 local terms energy: -144.692330 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -39.864 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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -536.973326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.344478 (E_RNA) where: Base-Base interactions energy: -396.160 where: short stacking energy: -148.343 Base-Backbone interact. energy: -1.207 local terms energy: -139.977428 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -37.714 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -511.753490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.753490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.295283 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -135.393 Base-Backbone interact. energy: 2.446 local terms energy: -125.590164 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.973 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -522.336624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.336624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.480400 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -145.925 Base-Backbone interact. energy: 2.446 local terms energy: -130.780477 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -515.882556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.882556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.038274 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -139.536 Base-Backbone interact. energy: 1.288 local terms energy: -129.367307 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -492.208470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.208470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.867354 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -139.946 Base-Backbone interact. energy: 0.657 local terms energy: -117.218234 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -621.895674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.895674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.986798 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.361 local terms energy: -174.304998 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -611.016002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.016002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.319720 (E_RNA) where: Base-Base interactions energy: -446.762 where: short stacking energy: -175.709 Base-Backbone interact. energy: -0.010 local terms energy: -164.548361 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -596.646709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.646709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140546 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.043 local terms energy: -167.943880 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -46.643 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -591.186627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463735 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.243 local terms energy: -158.250088 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -545.367405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.367405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527405 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.100 local terms energy: -133.173560 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -43.710 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -532.051298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.051298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843685 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -147.155 Base-Backbone interact. energy: 6.764 local terms energy: -138.316908 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -506.726499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.726499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.221971 (E_RNA) where: Base-Base interactions energy: -372.218 where: short stacking energy: -135.521 Base-Backbone interact. energy: 1.565 local terms energy: -136.568735 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -525.856135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.384511 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.023 local terms energy: -131.677944 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -506.238158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.238158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.933286 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -144.671 Base-Backbone interact. energy: -0.658 local terms energy: -136.394901 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -487.564741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.564741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.066544 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -130.030 Base-Backbone interact. energy: 1.920 local terms energy: -125.851569 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -617.335040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.335040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.436031 (E_RNA) where: Base-Base interactions energy: -445.806 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.005 local terms energy: -171.625010 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -603.617020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.879318 (E_RNA) where: Base-Base interactions energy: -442.464 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.001 local terms energy: -161.414658 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.180 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -589.695483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718165 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.010 local terms energy: -157.610916 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -600.466447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651199 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -163.295765 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -51.034 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -545.296053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.497605 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -147.932 Base-Backbone interact. energy: 2.672 local terms energy: -147.200706 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -516.982998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.982998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.917533 (E_RNA) where: Base-Base interactions energy: -387.632 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.227 local terms energy: -131.058300 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 1.935 (S_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: 108 Temperature: 1.200000 Total energy: -528.782269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.782269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.095319 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -149.499 Base-Backbone interact. energy: 0.922 local terms energy: -139.065603 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -498.850438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.850438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887834 (E_RNA) where: Base-Base interactions energy: -376.384 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.951 local terms energy: -123.553357 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -504.936320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.936320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.188600 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -149.688 Base-Backbone interact. energy: 0.865 local terms energy: -122.344392 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -496.154884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.154884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.554831 (E_RNA) where: Base-Base interactions energy: -368.527 where: short stacking energy: -141.655 Base-Backbone interact. energy: -0.661 local terms energy: -128.366521 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -609.469955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.469955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607326 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -176.583 Base-Backbone interact. energy: -0.001 local terms energy: -167.069332 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -597.363738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.568477 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.011 local terms energy: -163.571990 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.845 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -606.194127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.194127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.549062 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.122 local terms energy: -178.579272 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -598.093893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337562 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.000 local terms energy: -158.705358 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.220 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: 109 Temperature: 1.100000 Total energy: -547.574672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.574672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.861643 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -151.174 Base-Backbone interact. energy: 3.213 local terms energy: -146.618449 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -42.453 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -540.928930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.013347 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.738 local terms energy: -150.354010 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -500.204652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.204652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.879593 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -142.866 Base-Backbone interact. energy: 0.429 local terms energy: -131.739694 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -504.001615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.001615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029103 (E_RNA) where: Base-Base interactions energy: -374.567 where: short stacking energy: -138.980 Base-Backbone interact. energy: 0.380 local terms energy: -132.842491 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -487.349454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.349454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.010792 (E_RNA) where: Base-Base interactions energy: -357.117 where: short stacking energy: -129.786 Base-Backbone interact. energy: 0.660 local terms energy: -131.554232 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -497.462699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.462699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.597693 (E_RNA) where: Base-Base interactions energy: -356.493 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.139 local terms energy: -141.965488 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -615.448198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.448198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751732 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.000 local terms energy: -169.663585 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.655 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -602.514509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.514509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.625553 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.576 local terms energy: -162.674931 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.446 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: 110 Temperature: 1.000000 Total energy: -597.953257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143502 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.000 local terms energy: -156.224461 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -591.828468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998736 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.018 local terms energy: -161.215610 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -545.826196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.826196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798117 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.916 local terms energy: -141.890199 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 1.972 (S_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: 110 Temperature: 1.150000 Total energy: -530.669997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.669997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627880 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -149.568 Base-Backbone interact. energy: 2.759 local terms energy: -133.284000 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -516.151551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.151551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.700279 (E_RNA) where: Base-Base interactions energy: -373.634 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.165 local terms energy: -143.901820 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -500.975897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.975897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.022858 (E_RNA) where: Base-Base interactions energy: -369.331 where: short stacking energy: -140.327 Base-Backbone interact. energy: -0.855 local terms energy: -133.244153 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 2.047 (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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -504.719337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.719337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.366250 (E_RNA) where: Base-Base interactions energy: -390.476 where: short stacking energy: -144.831 Base-Backbone interact. energy: 6.798 local terms energy: -121.687949 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -493.920013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.920013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.429616 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -136.708 Base-Backbone interact. energy: 0.596 local terms energy: -119.908458 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -621.077449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.077449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.418109 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.016 local terms energy: -176.129440 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -52.135 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: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -602.127635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277272 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.002 local terms energy: -164.784009 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -600.367716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373696 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.001 local terms energy: -158.676956 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -581.318950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646038 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.082 local terms energy: -144.794368 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -543.891676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.891676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067239 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.509 local terms energy: -136.387357 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -537.622497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.622497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.619105 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -149.478 Base-Backbone interact. energy: 0.220 local terms energy: -138.171697 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -516.003577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.003577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.811789 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.720 local terms energy: -134.198403 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -512.141350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.141350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.934654 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -144.938 Base-Backbone interact. energy: 3.118 local terms energy: -137.944002 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -473.441307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.441307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.788453 (E_RNA) where: Base-Base interactions energy: -353.004 where: short stacking energy: -129.808 Base-Backbone interact. energy: 2.498 local terms energy: -124.282842 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -490.915701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.915701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.176780 (E_RNA) where: Base-Base interactions energy: -369.107 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.191 local terms energy: -122.878949 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -612.381781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.381781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567099 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.000 local terms energy: -165.843982 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -604.605308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.605308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.763120 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.003 local terms energy: -158.103005 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -590.727835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028591 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.011 local terms energy: -154.118474 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -50.388 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -587.174847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.174847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731284 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.008 local terms energy: -151.401471 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -50.505 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -553.160216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.008586 (E_RNA) where: Base-Base interactions energy: -405.935 where: short stacking energy: -158.092 Base-Backbone interact. energy: 3.443 local terms energy: -151.515815 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -521.927837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.927837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.430735 (E_RNA) where: Base-Base interactions energy: -384.275 where: short stacking energy: -144.357 Base-Backbone interact. energy: 2.903 local terms energy: -144.059139 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -510.436030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.436030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.615752 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -139.346 Base-Backbone interact. energy: 2.272 local terms energy: -139.131226 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -509.068094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.068094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.376292 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.487 local terms energy: -127.621659 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -514.204557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.204557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.088205 (E_RNA) where: Base-Base interactions energy: -380.528 where: short stacking energy: -148.563 Base-Backbone interact. energy: 1.989 local terms energy: -136.549249 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -463.403562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.403562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.307206 (E_RNA) where: Base-Base interactions energy: -363.743 where: short stacking energy: -131.840 Base-Backbone interact. energy: 0.455 local terms energy: -104.461563 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.972774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.972774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.084111 (E_RNA) where: Base-Base interactions energy: -439.791 where: short stacking energy: -170.025 Base-Backbone interact. energy: 0.441 local terms energy: -167.733472 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.398 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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.160386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444850 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.003 local terms energy: -165.160375 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -51.938 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: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -600.789186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065259 (E_RNA) where: Base-Base interactions energy: -442.145 where: short stacking energy: -175.200 Base-Backbone interact. energy: -0.001 local terms energy: -158.918455 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -588.932479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032728 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.002 local terms energy: -147.667347 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -545.733580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.733580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807872 (E_RNA) where: Base-Base interactions energy: -396.892 where: short stacking energy: -152.308 Base-Backbone interact. energy: 1.766 local terms energy: -150.681566 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -520.441965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.441965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.641457 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.929 local terms energy: -144.455028 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -520.275649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542476 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -143.450 Base-Backbone interact. energy: 0.224 local terms energy: -128.876572 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -43.470 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -528.254248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.254248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.669979 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -145.386 Base-Backbone interact. energy: 0.365 local terms energy: -137.191681 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -486.635922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.635922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143284 (E_RNA) where: Base-Base interactions energy: -362.217 where: short stacking energy: -128.015 Base-Backbone interact. energy: 0.611 local terms energy: -128.537659 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 3.507 (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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -461.166108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.166108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.545002 (E_RNA) where: Base-Base interactions energy: -333.764 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.198 local terms energy: -130.196777 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -603.563471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.563471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657691 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.003 local terms energy: -160.830590 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -603.115453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330065 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.585 local terms energy: -166.432150 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -595.020516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107099 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.002 local terms energy: -151.961819 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -603.077783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.077783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411042 (E_RNA) where: Base-Base interactions energy: -442.462 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.000 local terms energy: -160.948575 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -547.352507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.868982 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -151.891 Base-Backbone interact. energy: -1.345 local terms energy: -141.512843 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -521.769391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.769391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.082501 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.193 local terms energy: -139.767827 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 2.313 (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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -515.012939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.012939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.310934 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -138.765 Base-Backbone interact. energy: 3.636 local terms energy: -131.891741 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -507.894919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.894919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.268771 (E_RNA) where: Base-Base interactions energy: -376.292 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.180 local terms energy: -131.797060 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -498.486419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.486419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.572683 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -140.701 Base-Backbone interact. energy: 2.648 local terms energy: -108.314583 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -37.964 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -457.154847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.154847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.006444 (E_RNA) where: Base-Base interactions energy: -341.282 where: short stacking energy: -117.708 Base-Backbone interact. energy: -0.007 local terms energy: -120.772259 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -607.084044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163951 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.242 local terms energy: -167.887923 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -599.401552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.401552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.867514 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.007 local terms energy: -161.053282 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.821 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -595.430643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.947839 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.003 local terms energy: -163.642241 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -591.994622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167628 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.001 local terms energy: -159.069374 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -530.068895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.068895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439705 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -150.772 Base-Backbone interact. energy: 2.873 local terms energy: -133.540446 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -542.455010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.455010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.150354 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -152.814 Base-Backbone interact. energy: -1.524 local terms energy: -137.100875 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -40.341 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: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -531.558900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.559066 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -145.634 Base-Backbone interact. energy: 2.506 local terms energy: -138.933314 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -503.044476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.044476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135781 (E_RNA) where: Base-Base interactions energy: -375.511 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.391 local terms energy: -129.233238 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -499.480054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.480054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.478922 (E_RNA) where: Base-Base interactions energy: -373.106 where: short stacking energy: -138.942 Base-Backbone interact. energy: 1.230 local terms energy: -128.602691 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -473.341616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.341616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.792032 (E_RNA) where: Base-Base interactions energy: -359.264 where: short stacking energy: -140.992 Base-Backbone interact. energy: 0.190 local terms energy: -119.547425 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -606.875902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969722 (E_RNA) where: Base-Base interactions energy: -446.304 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.026 local terms energy: -160.640250 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.674 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -602.208553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.561032 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -177.933 Base-Backbone interact. energy: -0.001 local terms energy: -159.076217 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -50.321 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -597.507927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.887641 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.005 local terms energy: -159.846451 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -602.669003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.669003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736764 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.003 local terms energy: -161.777472 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -534.332520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.332520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065284 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -148.352 Base-Backbone interact. energy: 3.713 local terms energy: -136.260848 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -40.928 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -522.339930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.339930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754413 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -146.878 Base-Backbone interact. energy: 2.448 local terms energy: -136.349827 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -521.782619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.782619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.778587 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -135.115 Base-Backbone interact. energy: 1.558 local terms energy: -142.294502 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -513.741574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.741574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.146158 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.555 local terms energy: -143.564987 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -41.155 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: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -503.291265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.291265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.369709 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -136.707 Base-Backbone interact. energy: 0.397 local terms energy: -129.257496 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -476.580980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.580980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.894305 (E_RNA) where: Base-Base interactions energy: -355.116 where: short stacking energy: -132.851 Base-Backbone interact. energy: -0.088 local terms energy: -127.765046 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -612.852741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.852741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016929 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.239 local terms energy: -171.897995 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -51.314 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: 117 Temperature: 0.950000 Total energy: -599.641290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750831 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.001 local terms energy: -155.716862 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -602.288298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.288298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382182 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.001 local terms energy: -166.664668 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -598.400536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.578473 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.002 local terms energy: -160.856005 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -539.490659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.490659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.884888 (E_RNA) where: Base-Base interactions energy: -405.173 where: short stacking energy: -153.130 Base-Backbone interact. energy: 0.738 local terms energy: -135.449845 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -540.941673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.941673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.405015 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -155.389 Base-Backbone interact. energy: 0.809 local terms energy: -137.609710 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -510.147472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.147472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.882067 (E_RNA) where: Base-Base interactions energy: -380.984 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.223 local terms energy: -134.424725 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -506.084911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.084911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.642104 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.164 local terms energy: -133.442112 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -477.734770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.734770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.922525 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -122.300 Base-Backbone interact. energy: 0.384 local terms energy: -125.297169 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -469.325872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.325872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.789697 (E_RNA) where: Base-Base interactions energy: -341.985 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.017 local terms energy: -128.787120 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -606.122338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266532 (E_RNA) where: Base-Base interactions energy: -449.858 where: short stacking energy: -176.716 Base-Backbone interact. energy: -0.004 local terms energy: -156.404106 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -612.225540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.225540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533920 (E_RNA) where: Base-Base interactions energy: -444.605 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.001 local terms energy: -167.967760 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -594.408439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032329 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.001 local terms energy: -160.850365 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -596.213403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396394 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.588 local terms energy: -169.577051 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -545.803581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.803581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151540 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -155.158 Base-Backbone interact. energy: 2.814 local terms energy: -140.198337 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -537.585377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.250557 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -148.553 Base-Backbone interact. energy: -0.593 local terms energy: -140.891306 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -501.162874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.162874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.156934 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.043 local terms energy: -130.946862 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -508.640209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.640209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.589167 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -135.936 Base-Backbone interact. energy: 5.009 local terms energy: -140.945087 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -491.886362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.886362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.207201 (E_RNA) where: Base-Base interactions energy: -369.768 where: short stacking energy: -137.647 Base-Backbone interact. energy: 1.252 local terms energy: -124.692057 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -497.513423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.513423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.973259 (E_RNA) where: Base-Base interactions energy: -364.566 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.741 local terms energy: -132.666417 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -38.198 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: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -604.475882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.475882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496586 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.000 local terms energy: -164.615460 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -607.012250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.012250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134105 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.000 local terms energy: -161.186956 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -609.401352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.561245 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.002 local terms energy: -171.329625 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.946 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: 119 Temperature: 1.050000 Total energy: -549.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.170614 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -146.897 Base-Backbone interact. energy: 0.515 local terms energy: -146.286730 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -41.190 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -582.524982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738337 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.004 local terms energy: -151.154394 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -508.413796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.413796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.242093 (E_RNA) where: Base-Base interactions energy: -378.801 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.074 local terms energy: -131.366759 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 1.828 (S_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: 119 Temperature: 1.200000 Total energy: -522.373312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.900815 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.371 local terms energy: -139.355158 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -39.139 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -517.640875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.640875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518122 (E_RNA) where: Base-Base interactions energy: -383.256 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.427 local terms energy: -134.834944 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -490.406352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.406352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.144161 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -136.716 Base-Backbone interact. energy: 2.944 local terms energy: -133.355041 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -34.074 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: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -504.781089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.781089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132081 (E_RNA) where: Base-Base interactions energy: -360.291 where: short stacking energy: -125.821 Base-Backbone interact. energy: 0.237 local terms energy: -147.078976 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -611.634862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.634862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905556 (E_RNA) where: Base-Base interactions energy: -447.198 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.001 local terms energy: -164.706985 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -52.583 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -600.540792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688054 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.007 local terms energy: -160.819596 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -601.205866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.205866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458120 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.001 local terms energy: -165.605339 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.071 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: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -531.358641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.901389 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.223 local terms energy: -142.449557 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -40.381 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: 120 Temperature: 1.100000 Total energy: -586.404249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576599 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.214 local terms energy: -154.895801 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -506.041398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.041398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300510 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -137.227 Base-Backbone interact. energy: 1.041 local terms energy: -132.268962 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -511.201472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.201472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.676058 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -135.778 Base-Backbone interact. energy: -0.241 local terms energy: -123.704615 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -37.303 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: 120 Temperature: 1.250000 Total energy: -524.034026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.034026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.630404 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.598 local terms energy: -134.199520 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -496.976780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.203723 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -134.980 Base-Backbone interact. energy: -1.401 local terms energy: -131.264789 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -470.258438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.258438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.309665 (E_RNA) where: Base-Base interactions energy: -337.898 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.042 local terms energy: -133.370398 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -613.284545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.284545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.490377 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.002 local terms energy: -172.905182 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -602.379081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739853 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.003 local terms energy: -165.184470 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.088 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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -593.506475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958167 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.003 local terms energy: -154.329314 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -588.439573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968850 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -165.904 Base-Backbone interact. energy: 2.761 local terms energy: -158.376162 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -526.254710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.900487 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -147.767 Base-Backbone interact. energy: 0.246 local terms energy: -141.258304 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -528.268120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.268120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.008836 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -142.592 Base-Backbone interact. energy: 1.309 local terms energy: -136.847756 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -497.266143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.266143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.766399 (E_RNA) where: Base-Base interactions energy: -369.475 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.272 local terms energy: -130.019145 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -512.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.566638 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -141.876 Base-Backbone interact. energy: 3.192 local terms energy: -135.242943 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -512.298668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.298668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.704101 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -139.368 Base-Backbone interact. energy: 0.048 local terms energy: -121.333117 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -470.699320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.699320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.693865 (E_RNA) where: Base-Base interactions energy: -348.580 where: short stacking energy: -136.137 Base-Backbone interact. energy: 5.149 local terms energy: -130.332576 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -615.260457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.260457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.537369 (E_RNA) where: Base-Base interactions energy: -448.121 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.001 local terms energy: -167.679069 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -605.032214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.032214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229635 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.000 local terms energy: -167.731225 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -51.318 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: 122 Temperature: 1.000000 Total energy: -604.264580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307764 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.000 local terms energy: -164.590460 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -590.011190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.011190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519321 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.001 local terms energy: -156.219909 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -51.071 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: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -530.128504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.128504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.233942 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.351 local terms energy: -130.599381 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -524.529798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.529798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.236973 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -143.843 Base-Backbone interact. energy: -1.452 local terms energy: -136.620102 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -41.095 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -519.738819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.738819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.938110 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -140.934 Base-Backbone interact. energy: 4.628 local terms energy: -136.103125 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 3.199 (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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -500.209912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.156030 (E_RNA) where: Base-Base interactions energy: -368.223 where: short stacking energy: -135.646 Base-Backbone interact. energy: 0.549 local terms energy: -136.481345 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -499.923310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.923310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.840667 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.338 local terms energy: -124.217339 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -443.991004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.991004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.467086 (E_RNA) where: Base-Base interactions energy: -320.169 where: short stacking energy: -120.390 Base-Backbone interact. energy: 1.889 local terms energy: -132.187027 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -619.560194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.560194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.600577 (E_RNA) where: Base-Base interactions energy: -447.600 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.001 local terms energy: -172.407520 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -608.773266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.773266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.157366 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.000 local terms energy: -164.777724 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.301 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: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -600.872155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064870 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.012 local terms energy: -168.309784 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -590.016697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487341 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.281 local terms energy: -158.274892 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -516.814220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.814220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.678440 (E_RNA) where: Base-Base interactions energy: -380.566 where: short stacking energy: -131.884 Base-Backbone interact. energy: 1.028 local terms energy: -138.140410 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -39.186 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -530.850548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.850548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.638035 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.682 local terms energy: -140.312445 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -507.873534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.873534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.321345 (E_RNA) where: Base-Base interactions energy: -370.041 where: short stacking energy: -134.957 Base-Backbone interact. energy: -0.321 local terms energy: -139.729708 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -500.434088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.434088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221248 (E_RNA) where: Base-Base interactions energy: -367.597 where: short stacking energy: -140.386 Base-Backbone interact. energy: -2.337 local terms energy: -133.445221 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -500.721086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.721086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.927314 (E_RNA) where: Base-Base interactions energy: -379.678 where: short stacking energy: -143.748 Base-Backbone interact. energy: 1.999 local terms energy: -124.248107 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -461.456902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.456902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.584459 (E_RNA) where: Base-Base interactions energy: -341.512 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.002 local terms energy: -121.070001 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.727536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.727536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.940078 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.000 local terms energy: -163.833322 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -51.795 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -606.120715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.441313 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.001 local terms energy: -169.669863 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -598.107265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552632 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.280 local terms energy: -157.588384 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.779 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -585.556845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733152 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.004 local terms energy: -161.048687 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -534.016589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.016589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.983015 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.532 local terms energy: -145.608277 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -509.610138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.856715 (E_RNA) where: Base-Base interactions energy: -377.213 where: short stacking energy: -140.571 Base-Backbone interact. energy: 0.008 local terms energy: -134.057045 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -491.899648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.899648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723369 (E_RNA) where: Base-Base interactions energy: -362.556 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.022 local terms energy: -133.050612 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -503.478494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.478494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913029 (E_RNA) where: Base-Base interactions energy: -377.494 where: short stacking energy: -135.949 Base-Backbone interact. energy: 0.267 local terms energy: -127.193203 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -495.456332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.884040 (E_RNA) where: Base-Base interactions energy: -374.389 where: short stacking energy: -139.518 Base-Backbone interact. energy: 1.875 local terms energy: -123.370324 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -35.275 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -502.116505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.015958 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.012 local terms energy: -140.040587 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -603.849031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.849031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932684 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -167.700 Base-Backbone interact. energy: 0.009 local terms energy: -162.312931 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -597.985587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173887 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.045 local terms energy: -159.328752 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -597.248231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.248231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.494113 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.001 local terms energy: -157.244678 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.479 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -601.176452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.494305 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.000 local terms energy: -163.823985 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -538.580673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.580673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.962394 (E_RNA) where: Base-Base interactions energy: -396.266 where: short stacking energy: -148.817 Base-Backbone interact. energy: -1.369 local terms energy: -142.327821 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -523.063502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.063502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.297463 (E_RNA) where: Base-Base interactions energy: -381.470 where: short stacking energy: -144.158 Base-Backbone interact. energy: 1.063 local terms energy: -142.890519 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -501.940699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.940699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.567376 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.760 local terms energy: -131.180358 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 2.627 (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: 125 Temperature: 1.250000 Total energy: -491.548882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.548882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.277491 (E_RNA) where: Base-Base interactions energy: -360.060 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.248 local terms energy: -133.969362 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -507.506068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.070172 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -128.253 Base-Backbone interact. energy: 2.269 local terms energy: -132.775356 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -551.798048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.798048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203160 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.279 local terms energy: -132.155712 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -612.553386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.553386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670161 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.000 local terms energy: -169.613355 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -607.899699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.899699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048305 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.001 local terms energy: -166.737567 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.273 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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -591.961063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249496 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.013 local terms energy: -155.770799 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -586.442439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521999 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.003 local terms energy: -153.393699 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -535.019025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.019025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.760551 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.341 local terms energy: -136.418229 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -42.333 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -538.136418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.136418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679339 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -150.789 Base-Backbone interact. energy: 1.010 local terms energy: -145.601519 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -513.018893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.018893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.643132 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -145.699 Base-Backbone interact. energy: 1.272 local terms energy: -125.702237 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -502.015621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.015621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.668593 (E_RNA) where: Base-Base interactions energy: -374.373 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.111 local terms energy: -129.184813 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 1.653 (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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -554.096280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.096280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906558 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.002 local terms energy: -142.265518 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -510.972611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.972611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.528304 (E_RNA) where: Base-Base interactions energy: -390.881 where: short stacking energy: -142.183 Base-Backbone interact. energy: 2.961 local terms energy: -123.608687 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -38.134 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -614.289226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.289226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.458452 (E_RNA) where: Base-Base interactions energy: -453.769 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.000 local terms energy: -160.688886 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -609.521335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.521335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.767776 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.006 local terms energy: -168.322882 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -597.747948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810321 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.002 local terms energy: -164.820590 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -584.387733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.387733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.727736 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.243 local terms energy: -154.299604 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -540.371702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.371702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755400 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -143.528 Base-Backbone interact. energy: -1.003 local terms energy: -146.749003 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -41.052 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: 127 Temperature: 1.150000 Total energy: -547.884275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.167802 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -150.862 Base-Backbone interact. energy: 0.025 local terms energy: -145.919314 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -515.852709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.852709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.394520 (E_RNA) where: Base-Base interactions energy: -381.549 where: short stacking energy: -138.858 Base-Backbone interact. energy: 1.020 local terms energy: -137.450327 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -573.298139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491800 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.002 local terms energy: -136.536000 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -488.175330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.175330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775405 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -137.975 Base-Backbone interact. energy: -0.424 local terms energy: -126.872108 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -512.122280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.122280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.993251 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.605 local terms energy: -132.678019 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -608.453336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.453336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.583614 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.008 local terms energy: -166.789979 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -51.193 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -609.269389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447727 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.001 local terms energy: -169.417448 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -593.178987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366847 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.043 local terms energy: -153.402496 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.089 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -582.614630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.614630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705442 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.004 local terms energy: -152.400427 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -541.788611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.788611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169716 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -151.626 Base-Backbone interact. energy: 1.089 local terms energy: -135.877437 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -42.512 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -533.483383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.483383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.280291 (E_RNA) where: Base-Base interactions energy: -391.027 where: short stacking energy: -144.632 Base-Backbone interact. energy: 3.990 local terms energy: -147.243158 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -572.777187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032484 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -164.465 Base-Backbone interact. energy: 0.124 local terms energy: -149.676968 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -511.423348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.364626 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -138.953 Base-Backbone interact. energy: 1.959 local terms energy: -131.075638 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -528.817640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.817640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.374594 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -147.391 Base-Backbone interact. energy: 0.613 local terms energy: -140.074987 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -470.632921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.632921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.524541 (E_RNA) where: Base-Base interactions energy: -348.981 where: short stacking energy: -140.645 Base-Backbone interact. energy: 0.465 local terms energy: -126.868036 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.219243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.219243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.428952 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.000 local terms energy: -172.599476 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -51.695 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -595.971154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107503 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.007 local terms energy: -160.532857 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.149 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -596.721859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750585 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.002 local terms energy: -159.905972 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -585.417584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.597838 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.015 local terms energy: -150.375940 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -551.404517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.659957 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -157.979 Base-Backbone interact. energy: 3.666 local terms energy: -142.133189 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -570.620795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.811928 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.001 local terms energy: -141.299333 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -509.349703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.090417 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.312 local terms energy: -131.764856 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -519.663825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.663825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.907920 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.986 local terms energy: -123.411360 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -39.522 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: 129 Temperature: 1.300000 Total energy: -514.033233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.338823 (E_RNA) where: Base-Base interactions energy: -383.749 where: short stacking energy: -143.521 Base-Backbone interact. energy: 1.752 local terms energy: -133.341756 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -487.032373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.032373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.109978 (E_RNA) where: Base-Base interactions energy: -364.965 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.133 local terms energy: -125.012123 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -604.153058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.153058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477051 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.001 local terms energy: -165.723066 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.985 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -601.365415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.365415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625940 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.002 local terms energy: -161.276694 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.345 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -598.300986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447860 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.003 local terms energy: -160.204026 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.294 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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -584.364937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.530736 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.000 local terms energy: -157.086779 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -578.609860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999811 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -166.744 Base-Backbone interact. energy: 1.315 local terms energy: -153.749472 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -545.734044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.734044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.912629 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.085 local terms energy: -134.394910 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -533.423381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.423381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.016100 (E_RNA) where: Base-Base interactions energy: -394.191 where: short stacking energy: -154.142 Base-Backbone interact. energy: 0.075 local terms energy: -139.899731 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -500.289897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.289897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.589594 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -142.913 Base-Backbone interact. energy: -1.378 local terms energy: -130.247251 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 5.300 (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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -502.124244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.124244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.878068 (E_RNA) where: Base-Base interactions energy: -378.148 where: short stacking energy: -140.513 Base-Backbone interact. energy: 0.848 local terms energy: -125.578066 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -501.639560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.639560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.165495 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -136.618 Base-Backbone interact. energy: 1.351 local terms energy: -125.896010 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -34.088 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: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -611.412119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.412119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.635953 (E_RNA) where: Base-Base interactions energy: -444.650 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.007 local terms energy: -166.978940 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -605.949101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175118 (E_RNA) where: Base-Base interactions energy: -447.671 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.000 local terms energy: -158.503781 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -596.531300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.531300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685065 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.010 local terms energy: -168.101416 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.973 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: 131 Temperature: 1.050000 Total energy: -587.956647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.249454 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.002 local terms energy: -150.584524 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -48.204 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -583.908234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.908234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982672 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.132 local terms energy: -150.157364 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -539.800570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.737732 (E_RNA) where: Base-Base interactions energy: -408.896 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.191 local terms energy: -131.650626 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -512.996729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.996729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.537681 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.020 local terms energy: -133.341856 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -40.159 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: 131 Temperature: 1.250000 Total energy: -492.426266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.426266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.006914 (E_RNA) where: Base-Base interactions energy: -361.759 where: short stacking energy: -137.789 Base-Backbone interact. energy: 1.543 local terms energy: -135.790671 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -506.939397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.939397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.791387 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -137.962 Base-Backbone interact. energy: -1.410 local terms energy: -144.604305 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 1.852 (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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -490.043461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.043461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.996795 (E_RNA) where: Base-Base interactions energy: -369.866 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.968 local terms energy: -120.163497 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.953 (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: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -614.888361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.888361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.120587 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.005 local terms energy: -174.882793 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -612.351963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.351963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.563254 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.001 local terms energy: -169.877061 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -600.154410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340168 (E_RNA) where: Base-Base interactions energy: -438.127 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.001 local terms energy: -162.212728 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -593.960000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556449 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.074 local terms energy: -156.216910 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -47.470 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -578.670422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803860 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.000 local terms energy: -157.155246 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -553.588963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.588963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.916135 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -154.919 Base-Backbone interact. energy: 0.462 local terms energy: -137.383117 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -532.145257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.145257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913809 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -149.990 Base-Backbone interact. energy: 0.706 local terms energy: -139.055982 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.267 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: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -505.645701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.645701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.740396 (E_RNA) where: Base-Base interactions energy: -375.157 where: short stacking energy: -138.025 Base-Backbone interact. energy: 2.289 local terms energy: -136.185335 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -513.911274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.911274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.740222 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.849 local terms energy: -130.239883 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -484.491406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.491406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.133105 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -136.924 Base-Backbone interact. energy: -1.083 local terms energy: -127.393083 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -614.558032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.558032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.669048 (E_RNA) where: Base-Base interactions energy: -446.731 where: short stacking energy: -177.142 Base-Backbone interact. energy: -0.000 local terms energy: -167.938028 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -51.359 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -602.473912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.473912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.567614 (E_RNA) where: Base-Base interactions energy: -451.133 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.002 local terms energy: -151.432482 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.872 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -604.340037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.340037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387741 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.001 local terms energy: -166.780623 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -577.968363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176377 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.213 local terms energy: -158.369582 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -588.790105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127209 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.000 local terms energy: -162.368834 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -544.732656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.055983 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -157.043 Base-Backbone interact. energy: 0.217 local terms energy: -131.146564 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -39.706 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -533.541457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.513858 (E_RNA) where: Base-Base interactions energy: -400.458 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.033 local terms energy: -134.023229 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -515.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.607172 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.405 local terms energy: -134.703272 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -493.677372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.677372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.055526 (E_RNA) where: Base-Base interactions energy: -369.475 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.373 local terms energy: -125.207462 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 1.378 (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: 133 Temperature: 1.350000 Total energy: -488.507640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.507640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.153254 (E_RNA) where: Base-Base interactions energy: -369.247 where: short stacking energy: -139.662 Base-Backbone interact. energy: 2.053 local terms energy: -121.959620 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -598.980340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.980340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131922 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.003 local terms energy: -157.129362 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -50.935 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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -609.166808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.166808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361929 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.001 local terms energy: -167.338096 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.864 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -588.245956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697880 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.002 local terms energy: -164.405603 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.449626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866790 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.041 local terms energy: -158.440596 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -588.179004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.179004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469868 (E_RNA) where: Base-Base interactions energy: -447.174 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.002 local terms energy: -141.293549 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.512 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -546.809053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.937786 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.212 local terms energy: -139.133101 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -43.319 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -530.505390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.505390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.200421 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.127 local terms energy: -136.184889 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -518.873000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.873000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.288743 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -144.259 Base-Backbone interact. energy: 0.699 local terms energy: -126.748536 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -498.248904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.248904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189672 (E_RNA) where: Base-Base interactions energy: -365.490 where: short stacking energy: -131.486 Base-Backbone interact. energy: 1.273 local terms energy: -134.973254 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -480.699711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.699711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.822448 (E_RNA) where: Base-Base interactions energy: -349.653 where: short stacking energy: -120.885 Base-Backbone interact. energy: -1.447 local terms energy: -130.722318 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -37.713 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.400148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.400148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.622478 (E_RNA) where: Base-Base interactions energy: -452.159 where: short stacking energy: -176.165 Base-Backbone interact. energy: -0.362 local terms energy: -155.101651 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -49.569 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: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.668871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.668871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.978502 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.007 local terms energy: -163.431131 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -584.174894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305225 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.287 local terms energy: -169.270215 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.063319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347469 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.023 local terms energy: -154.894828 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.218 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -582.371862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456524 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.125 local terms energy: -150.750583 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.659 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -544.076954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.076954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.931325 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -150.219 Base-Backbone interact. energy: 0.298 local terms energy: -153.826129 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -514.912954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.912954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.799932 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -143.103 Base-Backbone interact. energy: 1.839 local terms energy: -130.311367 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -502.233534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.080221 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -139.162 Base-Backbone interact. energy: 4.243 local terms energy: -135.612356 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -513.847162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.847162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.362850 (E_RNA) where: Base-Base interactions energy: -378.504 where: short stacking energy: -139.406 Base-Backbone interact. energy: -1.543 local terms energy: -140.316267 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -487.579077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.579077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.408440 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -134.160 Base-Backbone interact. energy: 0.726 local terms energy: -112.672573 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -615.047341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.047341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.255768 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.001 local terms energy: -168.550064 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.208 (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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -607.875068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.086487 (E_RNA) where: Base-Base interactions energy: -449.524 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.002 local terms energy: -158.560765 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -596.998154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666247 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.213 local terms energy: -160.320449 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -580.882082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.882082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058986 (E_RNA) where: Base-Base interactions energy: -425.335 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.024 local terms energy: -158.086961 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -584.017177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.553437 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.053 local terms energy: -163.320861 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -50.540 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: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -547.236605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.236605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.514006 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -158.353 Base-Backbone interact. energy: 3.693 local terms energy: -146.886526 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -535.451802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.451802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180049 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -144.411 Base-Backbone interact. energy: 0.944 local terms energy: -144.755463 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -40.628 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: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -507.741498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.741498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.179558 (E_RNA) where: Base-Base interactions energy: -376.037 where: short stacking energy: -142.368 Base-Backbone interact. energy: 0.471 local terms energy: -135.624937 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -483.061521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.061521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.865624 (E_RNA) where: Base-Base interactions energy: -348.789 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.014 local terms energy: -136.062270 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -498.919341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.919341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.904278 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -140.083 Base-Backbone interact. energy: 2.045 local terms energy: -130.700865 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -610.816394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.816394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.014573 (E_RNA) where: Base-Base interactions energy: -442.292 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.000 local terms energy: -168.744291 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -605.433812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.433812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.586227 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.003 local terms energy: -162.441678 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -590.715840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997600 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.001 local terms energy: -147.287756 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -582.878328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.054438 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.014 local terms energy: -157.947916 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -586.848517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.289029 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.001 local terms energy: -166.805749 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -561.706675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.706675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959445 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.790 local terms energy: -143.101155 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -525.192919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.192919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.688126 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.566 local terms energy: -119.733575 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -522.654382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.654382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.842901 (E_RNA) where: Base-Base interactions energy: -393.929 where: short stacking energy: -144.438 Base-Backbone interact. energy: 1.731 local terms energy: -130.645123 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -38.013 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -509.348296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.348296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.042268 (E_RNA) where: Base-Base interactions energy: -373.899 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.491 local terms energy: -135.652040 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -483.260955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.260955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.884898 (E_RNA) where: Base-Base interactions energy: -378.754 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.410 local terms energy: -104.720600 where: bonds (distance) C4'-P energy: -7.659 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -612.788942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.788942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.234460 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.001 local terms energy: -172.679842 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -51.243 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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -606.785305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.785305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.879909 (E_RNA) where: Base-Base interactions energy: -446.762 where: short stacking energy: -172.496 Base-Backbone interact. energy: 0.259 local terms energy: -160.377800 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.846 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -597.025129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.025129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333597 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.004 local terms energy: -164.148346 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -578.665766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.055600 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.009 local terms energy: -154.207459 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.164 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -554.205463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.205463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.639900 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.123 local terms energy: -142.632251 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -581.403953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.403953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962291 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.001 local terms energy: -159.318975 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -526.523238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174555 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -150.907 Base-Backbone interact. energy: 2.071 local terms energy: -143.017560 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 1.651 (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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -514.038404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.038404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.289380 (E_RNA) where: Base-Base interactions energy: -384.525 where: short stacking energy: -138.562 Base-Backbone interact. energy: 1.943 local terms energy: -131.707714 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -39.504 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -516.676856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.676856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.014876 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -150.892 Base-Backbone interact. energy: 0.208 local terms energy: -123.509054 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -500.169953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.169953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.640541 (E_RNA) where: Base-Base interactions energy: -366.079 where: short stacking energy: -140.764 Base-Backbone interact. energy: -1.163 local terms energy: -133.398347 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -40.608 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.322537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.596117 (E_RNA) where: Base-Base interactions energy: -448.977 where: short stacking energy: -175.552 Base-Backbone interact. energy: -0.003 local terms energy: -162.616048 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -603.614333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.614333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783664 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.290 local terms energy: -165.796396 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -49.866 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: 139 Temperature: 1.000000 Total energy: -601.191043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.445205 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.047 local terms energy: -161.862623 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -561.724370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654109 (E_RNA) where: Base-Base interactions energy: -409.338 where: short stacking energy: -152.987 Base-Backbone interact. energy: 1.156 local terms energy: -154.471833 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.930 (S_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: 139 Temperature: 1.100000 Total energy: -576.483865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.483865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735722 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.057 local terms energy: -147.825061 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -575.236827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854631 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.065 local terms energy: -160.211472 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -546.797631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.797631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.918553 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -149.545 Base-Backbone interact. energy: 0.449 local terms energy: -146.266675 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -42.059 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -505.953432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.481569 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -140.659 Base-Backbone interact. energy: 0.275 local terms energy: -123.789764 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -504.477430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.477430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.043182 (E_RNA) where: Base-Base interactions energy: -386.252 where: short stacking energy: -147.426 Base-Backbone interact. energy: 11.715 local terms energy: -130.506068 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -482.392039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.392039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.260374 (E_RNA) where: Base-Base interactions energy: -363.478 where: short stacking energy: -128.209 Base-Backbone interact. energy: -0.909 local terms energy: -119.873296 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -38.052 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -618.693005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.693005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.964604 (E_RNA) where: Base-Base interactions energy: -450.572 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.001 local terms energy: -168.391722 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -604.845688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127951 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.004 local terms energy: -162.843338 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -49.327 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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -595.752078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.108866 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.001 local terms energy: -164.530753 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -558.343091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.343091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080888 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.031 local terms energy: -151.117219 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -41.878 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -585.198600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496269 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.003 local terms energy: -158.847996 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -575.974634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.480165 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.337 local terms energy: -152.398550 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -536.390386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.135403 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -156.175 Base-Backbone interact. energy: 3.249 local terms energy: -141.773827 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -511.899581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.899581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142386 (E_RNA) where: Base-Base interactions energy: -386.068 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.447 local terms energy: -130.627672 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -490.229646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.399298 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -135.832 Base-Backbone interact. energy: 3.055 local terms energy: -131.750302 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -491.935060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.935060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.532263 (E_RNA) where: Base-Base interactions energy: -370.357 where: short stacking energy: -137.341 Base-Backbone interact. energy: 2.104 local terms energy: -124.278912 where: bonds (distance) C4'-P energy: -7.953 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -40.836 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -617.155587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.155587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.572796 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -176.534 Base-Backbone interact. energy: -0.003 local terms energy: -170.488903 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -607.453433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.453433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.654334 (E_RNA) where: Base-Base interactions energy: -445.547 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.001 local terms energy: -162.106133 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.548 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -594.441400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744540 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.001 local terms energy: -157.235867 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.195 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -578.696422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.808869 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.007 local terms energy: -151.685930 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -557.105501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.975574 (E_RNA) where: Base-Base interactions energy: -415.904 where: short stacking energy: -158.349 Base-Backbone interact. energy: 0.070 local terms energy: -142.141118 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -571.937405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.937405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.372420 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.001 local terms energy: -160.079393 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.030 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: 141 Temperature: 1.200000 Total energy: -537.241602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.241602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.942203 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -151.511 Base-Backbone interact. energy: 0.225 local terms energy: -134.006097 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -519.482117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.482117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.619906 (E_RNA) where: Base-Base interactions energy: -379.261 where: short stacking energy: -137.944 Base-Backbone interact. energy: -1.261 local terms energy: -142.097713 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 3.138 (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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -509.958892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.958892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101387 (E_RNA) where: Base-Base interactions energy: -374.121 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.823 local terms energy: -136.157659 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -482.428308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.428308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.199724 (E_RNA) where: Base-Base interactions energy: -366.696 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.191 local terms energy: -123.312863 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.865038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.865038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.148344 (E_RNA) where: Base-Base interactions energy: -445.220 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.002 local terms energy: -162.926673 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -606.645008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.645008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.090721 (E_RNA) where: Base-Base interactions energy: -444.171 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.003 local terms energy: -162.916817 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -602.486363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523484 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.001 local terms energy: -167.353617 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -580.356842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.764722 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.123 local terms energy: -144.193100 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.588 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -579.136620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.136620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257386 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.044 local terms energy: -147.741310 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -553.061978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.741674 (E_RNA) where: Base-Base interactions energy: -407.653 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.471 local terms energy: -145.617621 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -43.916 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -535.597112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.162301 (E_RNA) where: Base-Base interactions energy: -396.641 where: short stacking energy: -145.643 Base-Backbone interact. energy: 2.287 local terms energy: -141.807887 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -511.359163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.359163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.067263 (E_RNA) where: Base-Base interactions energy: -386.415 where: short stacking energy: -136.753 Base-Backbone interact. energy: 0.278 local terms energy: -125.929818 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -478.306291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.306291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.076021 (E_RNA) where: Base-Base interactions energy: -357.804 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.551 local terms energy: -124.720405 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 4.770 (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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -497.782789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.782789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.453891 (E_RNA) where: Base-Base interactions energy: -380.887 where: short stacking energy: -135.947 Base-Backbone interact. energy: 1.618 local terms energy: -119.184545 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -608.423069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.473377 (E_RNA) where: Base-Base interactions energy: -448.421 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.004 local terms energy: -160.048773 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -604.510134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.628536 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.002 local terms energy: -165.707307 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -598.324436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.324436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692030 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.005 local terms energy: -158.804570 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.483 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -576.536943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697921 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.011 local terms energy: -143.727775 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -582.161162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493413 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.001 local terms energy: -157.477524 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -553.161050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962258 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.474 local terms energy: -152.995179 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -45.369 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -536.445703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.445703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.658502 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -143.683 Base-Backbone interact. energy: 0.278 local terms energy: -133.471608 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -42.202 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -515.273102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.273102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.523454 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -144.081 Base-Backbone interact. energy: 2.015 local terms energy: -124.928263 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -485.124184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.124184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.001375 (E_RNA) where: Base-Base interactions energy: -368.190 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.556 local terms energy: -117.255560 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -488.231827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.231827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.219725 (E_RNA) where: Base-Base interactions energy: -364.291 where: short stacking energy: -126.938 Base-Backbone interact. energy: -0.633 local terms energy: -124.295563 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -615.313854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.313854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.439680 (E_RNA) where: Base-Base interactions energy: -445.944 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.001 local terms energy: -169.494851 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.193 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -604.942932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.338785 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.000 local terms energy: -167.198910 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -603.785425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.785425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.955643 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.244 local terms energy: -167.454956 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -589.996427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.996427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240938 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.124 local terms energy: -152.766036 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -580.928119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172035 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.535 local terms energy: -148.752887 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.701 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: 144 Temperature: 1.150000 Total energy: -571.751292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.751292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003033 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.000 local terms energy: -142.751327 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -508.351148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.351148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.910352 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.908 local terms energy: -120.669947 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -35.104 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: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -532.148285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.542758 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -148.129 Base-Backbone interact. energy: 1.902 local terms energy: -135.355553 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -42.453 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: 144 Temperature: 1.300000 Total energy: -495.486615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.486615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.255998 (E_RNA) where: Base-Base interactions energy: -377.513 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.237 local terms energy: -119.506117 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -493.450832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.450832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.174687 (E_RNA) where: Base-Base interactions energy: -380.035 where: short stacking energy: -138.569 Base-Backbone interact. energy: 0.971 local terms energy: -115.110105 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -616.975101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.975101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.029055 (E_RNA) where: Base-Base interactions energy: -442.517 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.001 local terms energy: -174.511581 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.119289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211619 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.000 local terms energy: -159.251797 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.190 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: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -597.128637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.128637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478931 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -163.054533 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -596.292144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525548 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.001 local terms energy: -157.446309 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -587.205180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332429 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.006 local terms energy: -152.227821 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -521.211283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.211283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.796170 (E_RNA) where: Base-Base interactions energy: -377.885 where: short stacking energy: -137.956 Base-Backbone interact. energy: 1.042 local terms energy: -144.952943 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -566.799537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035453 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -152.701966 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -49.662 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: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -540.879986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.322099 (E_RNA) where: Base-Base interactions energy: -397.432 where: short stacking energy: -144.259 Base-Backbone interact. energy: 0.075 local terms energy: -143.964892 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -515.528840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.528840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.488180 (E_RNA) where: Base-Base interactions energy: -375.168 where: short stacking energy: -140.347 Base-Backbone interact. energy: -1.449 local terms energy: -139.871416 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -504.537523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.932949 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.355 local terms energy: -129.194335 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -611.504332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.504332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.598917 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.004 local terms energy: -167.826556 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -600.958694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.958694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.097683 (E_RNA) where: Base-Base interactions energy: -443.183 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.001 local terms energy: -157.913110 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -51.412 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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -604.608154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616554 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.002 local terms energy: -158.409119 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -48.588 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -594.478426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519821 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.240 local terms energy: -157.789375 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -586.829901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338720 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.015 local terms energy: -158.923791 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -521.535672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.535672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.537940 (E_RNA) where: Base-Base interactions energy: -386.957 where: short stacking energy: -144.183 Base-Backbone interact. energy: 0.669 local terms energy: -138.250272 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -567.269828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.269828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.405717 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.001 local terms energy: -149.444991 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -50.664 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -514.876610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.876610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542794 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -139.548 Base-Backbone interact. energy: 0.515 local terms energy: -127.252896 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.666 (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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -509.771408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.771408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000231 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -137.482 Base-Backbone interact. energy: -0.589 local terms energy: -121.903388 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -489.888218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.888218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.228990 (E_RNA) where: Base-Base interactions energy: -353.290 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.100 local terms energy: -137.838416 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -616.891615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.891615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.989988 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.123 local terms energy: -170.343333 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -600.116553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.397929 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.002 local terms energy: -158.777811 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -598.405316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582849 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.004 local terms energy: -161.217651 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -584.084365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.429859 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.002 local terms energy: -154.700796 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -580.268770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.268770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.700231 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.005 local terms energy: -153.598249 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -48.370 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -578.450291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.743241 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.125 local terms energy: -145.424871 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -50.141 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -519.895397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.376303 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.056 local terms energy: -131.276993 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -38.674 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: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -525.815847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.815847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.914747 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -144.417 Base-Backbone interact. energy: -1.869 local terms energy: -123.429784 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -506.409711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114380 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.590 local terms energy: -132.679884 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 3.705 (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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -496.451186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.451186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.315961 (E_RNA) where: Base-Base interactions energy: -380.383 where: short stacking energy: -136.590 Base-Backbone interact. energy: 2.899 local terms energy: -119.831555 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -36.738 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: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -611.680409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.680409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.777161 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.001 local terms energy: -166.041897 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -51.642 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: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -604.217878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.217878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397164 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.002 local terms energy: -167.090769 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -596.342909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.572421 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.124 local terms energy: -159.829294 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -584.239199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.239199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.325578 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.001 local terms energy: -147.342912 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.994 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: 148 Temperature: 1.100000 Total energy: -598.077895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.077895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301021 (E_RNA) where: Base-Base interactions energy: -441.777 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.002 local terms energy: -156.522109 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -569.984313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337048 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.001 local terms energy: -157.165374 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -521.333021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.333021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.233377 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -147.112 Base-Backbone interact. energy: 0.772 local terms energy: -122.353337 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -501.343964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.343964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.936883 (E_RNA) where: Base-Base interactions energy: -373.565 where: short stacking energy: -136.447 Base-Backbone interact. energy: -1.037 local terms energy: -130.334571 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -494.040057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.040057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.670289 (E_RNA) where: Base-Base interactions energy: -364.154 where: short stacking energy: -128.938 Base-Backbone interact. energy: -0.363 local terms energy: -134.152870 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 4.630 (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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -489.693333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.693333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.850000 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -136.321 Base-Backbone interact. energy: 0.303 local terms energy: -111.242119 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -38.495 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: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -613.860533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.860533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.036584 (E_RNA) where: Base-Base interactions energy: -444.537 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.041 local terms energy: -169.457888 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.974 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -603.869413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.000360 (E_RNA) where: Base-Base interactions energy: -443.243 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.003 local terms energy: -160.972371 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -598.598703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808786 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.019 local terms energy: -161.174223 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.012 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -595.099865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233327 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.007 local terms energy: -166.419159 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.638 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -566.112899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776710 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.289 local terms energy: -147.072155 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -46.714 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -584.068382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.068382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.159833 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.001 local terms energy: -149.960159 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -519.720591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.720591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346555 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -138.531 Base-Backbone interact. energy: 0.059 local terms energy: -134.229605 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -504.410668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.410668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.385465 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.448 local terms energy: -119.124462 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -472.187214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.187214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.411779 (E_RNA) where: Base-Base interactions energy: -361.621 where: short stacking energy: -134.438 Base-Backbone interact. energy: 0.592 local terms energy: -118.383232 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -9.791 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -438.027308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.027308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.293288 (E_RNA) where: Base-Base interactions energy: -342.702 where: short stacking energy: -126.479 Base-Backbone interact. energy: 2.181 local terms energy: -102.772536 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -604.153200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.153200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261244 (E_RNA) where: Base-Base interactions energy: -448.508 where: short stacking energy: -175.019 Base-Backbone interact. energy: -0.004 local terms energy: -155.749412 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.186 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: 150 Temperature: 0.950000 Total energy: -598.799121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.799121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939284 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.001 local terms energy: -154.153187 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.780 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -594.897893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.897893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924894 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.002 local terms energy: -156.561482 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -591.620810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.620810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.755252 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.004 local terms energy: -153.677257 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -583.279660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.413000 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.005 local terms energy: -161.361828 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -557.819206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.137558 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.002 local terms energy: -142.237824 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -514.495046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.495046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.259861 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -139.150 Base-Backbone interact. energy: -1.009 local terms energy: -135.695809 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -520.765414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.765414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.484166 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.637 local terms energy: -127.555393 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -492.609149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.609149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.142363 (E_RNA) where: Base-Base interactions energy: -363.437 where: short stacking energy: -134.687 Base-Backbone interact. energy: 1.898 local terms energy: -135.712002 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -479.735169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.735169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.373566 (E_RNA) where: Base-Base interactions energy: -342.175 where: short stacking energy: -129.868 Base-Backbone interact. energy: 0.660 local terms energy: -139.858345 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.578684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.578684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.823788 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -174.899 Base-Backbone interact. energy: -0.242 local terms energy: -160.954253 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -599.274367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655715 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.289 local terms energy: -160.991797 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -594.219544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678195 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.006 local terms energy: -160.769454 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -590.654616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.654616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.740226 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.122 local terms energy: -165.987277 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.480 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: 151 Temperature: 1.100000 Total energy: -587.919396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.919396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096023 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.242 local terms energy: -159.328771 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.882 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -525.557776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.657868 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -139.283 Base-Backbone interact. energy: 1.172 local terms energy: -148.515781 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -555.330937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.330937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.655846 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -147.398 Base-Backbone interact. energy: -0.001 local terms energy: -149.222580 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -525.625459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.884014 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -144.962 Base-Backbone interact. energy: 0.503 local terms energy: -137.576218 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -513.558794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.558794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.640131 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.498 local terms energy: -131.570156 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -482.715297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.715297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.190322 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.365 local terms energy: -128.570029 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -612.932721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.932721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.989087 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.000 local terms energy: -165.192941 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -607.710424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.710424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.851197 (E_RNA) where: Base-Base interactions energy: -439.103 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.167 local terms energy: -168.581143 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -590.316973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680638 (E_RNA) where: Base-Base interactions energy: -434.418 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.006 local terms energy: -156.257435 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -589.574521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965495 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.001 local terms energy: -161.198312 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -48.284 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: 152 Temperature: 1.100000 Total energy: -543.767806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.863937 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -151.233 Base-Backbone interact. energy: 1.541 local terms energy: -146.464133 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -577.393141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747245 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.041 local terms energy: -151.964426 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -569.733934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.831012 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.004 local terms energy: -149.236550 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -539.859339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.859339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154541 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -151.184 Base-Backbone interact. energy: 0.433 local terms energy: -142.511328 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -508.439269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.347951 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.625 local terms energy: -125.979979 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -487.138073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854862 (E_RNA) where: Base-Base interactions energy: -360.033 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.753 local terms energy: -129.069130 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 2.717 (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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -611.311046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.311046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536538 (E_RNA) where: Base-Base interactions energy: -443.063 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.001 local terms energy: -168.472022 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.938579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.104765 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.002 local terms energy: -153.286984 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -594.958159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.958159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346008 (E_RNA) where: Base-Base interactions energy: -426.535 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.001 local terms energy: -168.810441 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -592.167819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252189 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -172.124 Base-Backbone interact. energy: 0.615 local terms energy: -148.538423 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -541.151258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.151258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.754495 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -146.338 Base-Backbone interact. energy: 0.125 local terms energy: -146.155498 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -40.674 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -580.626555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889866 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.000 local terms energy: -158.588244 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -573.509378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.936998 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.001 local terms energy: -148.264137 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -519.126844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.126844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.078335 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.813 local terms energy: -140.813127 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -521.027760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.027760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.382558 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -147.030 Base-Backbone interact. energy: 2.975 local terms energy: -133.897750 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -476.142054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.142054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.334930 (E_RNA) where: Base-Base interactions energy: -357.423 where: short stacking energy: -135.124 Base-Backbone interact. energy: 2.188 local terms energy: -123.099873 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -604.360459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.360459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550566 (E_RNA) where: Base-Base interactions energy: -442.308 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.014 local terms energy: -162.229226 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -52.062 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: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.060241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.256935 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.042 local terms energy: -162.445795 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.607 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -595.901248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.324737 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.001 local terms energy: -154.721897 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -591.288162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.288162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514439 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -168.105 Base-Backbone interact. energy: 1.372 local terms energy: -154.426331 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.925 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -579.213630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.213630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658828 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.161 local terms energy: -148.077674 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -522.460282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.460282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.417997 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.697 local terms energy: -135.181152 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -530.573538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.573538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.128477 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -146.395 Base-Backbone interact. energy: 1.974 local terms energy: -145.919182 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -566.619229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.619229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.902225 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.002 local terms energy: -150.001645 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -48.645 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: 154 Temperature: 1.300000 Total energy: -540.609785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131988 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.120 local terms energy: -140.332927 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -486.448621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.448621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.455910 (E_RNA) where: Base-Base interactions energy: -369.897 where: short stacking energy: -133.842 Base-Backbone interact. energy: 0.908 local terms energy: -118.467192 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.109 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -604.859393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.859393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.963972 (E_RNA) where: Base-Base interactions energy: -447.574 where: short stacking energy: -173.328 Base-Backbone interact. energy: -0.002 local terms energy: -157.388257 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -47.197 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: 155 Temperature: 0.950000 Total energy: -599.604655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.739863 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.239 local terms energy: -159.876424 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.383 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -592.906353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170521 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.001 local terms energy: -156.167359 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.524 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -593.965945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.965945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233395 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.003 local terms energy: -156.248137 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -579.706856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035342 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.001 local terms energy: -146.432165 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -533.558086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.558086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.684779 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -145.255 Base-Backbone interact. energy: 3.185 local terms energy: -141.390763 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -515.670237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.670237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.211273 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.291 local terms energy: -131.656068 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -551.806064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.806064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341891 (E_RNA) where: Base-Base interactions energy: -406.223 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.001 local terms energy: -146.117373 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -46.650 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -527.161467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.161467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824904 (E_RNA) where: Base-Base interactions energy: -388.718 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.675 local terms energy: -140.432002 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -468.034979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.034979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.655593 (E_RNA) where: Base-Base interactions energy: -345.422 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.537 local terms energy: -123.696054 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.335073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465289 (E_RNA) where: Base-Base interactions energy: -444.620 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.000 local terms energy: -162.845205 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -49.097 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: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -601.682957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.682957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.717964 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.002 local terms energy: -164.033285 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.291 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -597.681076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923521 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.002 local terms energy: -168.611446 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -587.684750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.912755 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.331 local terms energy: -155.259248 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.014 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: 156 Temperature: 1.100000 Total energy: -569.445224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.728488 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -159.597 Base-Backbone interact. energy: 0.880 local terms energy: -151.140728 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -581.590133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725861 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.002 local terms energy: -157.742818 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.142 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -569.108847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661240 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.001 local terms energy: -141.345200 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -47.436 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -509.231585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.231585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.921482 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -141.877 Base-Backbone interact. energy: 0.807 local terms energy: -140.353892 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -513.861065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.861065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942391 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.641 local terms energy: -120.948786 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -486.395417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.395417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.796530 (E_RNA) where: Base-Base interactions energy: -358.263 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.025 local terms energy: -129.508600 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -607.256911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.256911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410019 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.001 local terms energy: -165.768495 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -50.342 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: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -593.773278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.773278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894929 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.000 local terms energy: -152.279218 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -588.090639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.090639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.349685 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.001 local terms energy: -163.416800 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -587.608101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.608101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.735633 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.002 local terms energy: -155.013148 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -565.089664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414772 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -158.518 Base-Backbone interact. energy: 3.563 local terms energy: -147.734288 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -580.169832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381049 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.001 local terms energy: -155.805095 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -570.706429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008965 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.001 local terms energy: -143.140152 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -527.407290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.407290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.940467 (E_RNA) where: Base-Base interactions energy: -391.024 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.260 local terms energy: -136.656962 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -510.592070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.592070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159684 (E_RNA) where: Base-Base interactions energy: -368.206 where: short stacking energy: -138.851 Base-Backbone interact. energy: -1.393 local terms energy: -142.448097 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -474.527830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.527830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.112577 (E_RNA) where: Base-Base interactions energy: -344.996 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.389 local terms energy: -135.726794 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 6.585 (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: 158 Temperature: 0.900000 Total energy: -609.284373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.284373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.364782 (E_RNA) where: Base-Base interactions energy: -446.005 where: short stacking energy: -170.987 Base-Backbone interact. energy: 0.308 local terms energy: -163.667879 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -607.762814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784677 (E_RNA) where: Base-Base interactions energy: -449.050 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.001 local terms energy: -158.733774 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -599.091578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282395 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.001 local terms energy: -160.943434 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -584.261394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.261394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.654161 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.000 local terms energy: -165.852218 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -562.472727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770709 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.161 local terms energy: -143.623119 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -579.867436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088220 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -163.523 Base-Backbone interact. energy: 0.633 local terms energy: -153.610910 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -51.031 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: 158 Temperature: 1.200000 Total energy: -573.847216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.847216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248365 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.001 local terms energy: -149.409333 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.209 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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -518.639119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.925974 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.345 local terms energy: -128.676993 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -37.161 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: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -511.589531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.589531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098299 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.567 local terms energy: -125.200900 where: bonds (distance) C4'-P energy: -5.923 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -458.827458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.827458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.670152 (E_RNA) where: Base-Base interactions energy: -350.038 where: short stacking energy: -133.605 Base-Backbone interact. energy: 0.454 local terms energy: -112.086182 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 2.843 (S_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: 159 Temperature: 0.900000 Total energy: -606.955989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.088324 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.001 local terms energy: -162.965883 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -604.694406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.103302 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.006 local terms energy: -169.520282 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -591.388542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974865 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.000 local terms energy: -166.877151 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.099 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -576.847184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973653 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.119 local terms energy: -150.236241 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -581.051227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.051227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268252 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.001 local terms energy: -143.584244 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -47.668 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -579.271539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.571121 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.001 local terms energy: -154.798967 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -577.132609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552267 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.001 local terms energy: -159.681366 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -512.877591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.877591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.769324 (E_RNA) where: Base-Base interactions energy: -387.299 where: short stacking energy: -134.360 Base-Backbone interact. energy: -0.703 local terms energy: -128.134372 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -527.593633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.593633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726504 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -146.718 Base-Backbone interact. energy: 0.045 local terms energy: -124.583199 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -40.978 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -473.747308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.747308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.405551 (E_RNA) where: Base-Base interactions energy: -346.242 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.322 local terms energy: -128.841466 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.218 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -613.807048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.807048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.878701 (E_RNA) where: Base-Base interactions energy: -446.612 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.042 local terms energy: -167.225333 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -51.992 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -605.844160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.844160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.052723 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.001 local terms energy: -162.506817 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -595.358829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.503929 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.001 local terms energy: -156.355299 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -573.062918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481170 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -154.945 Base-Backbone interact. energy: 1.107 local terms energy: -158.295489 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -584.789244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180815 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.000 local terms energy: -165.261317 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -582.055407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.055407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431767 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.239 local terms energy: -159.009293 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.680 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: 160 Temperature: 1.200000 Total energy: -574.057690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.057690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420711 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.016 local terms energy: -152.229548 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -532.203932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474781 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -139.119 Base-Backbone interact. energy: 5.996 local terms energy: -152.136443 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -38.405 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -534.777100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.777100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.384322 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.185 local terms energy: -136.738691 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -474.399613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.399613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.678683 (E_RNA) where: Base-Base interactions energy: -359.696 where: short stacking energy: -123.442 Base-Backbone interact. energy: -0.267 local terms energy: -115.715907 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -610.900726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.900726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.045623 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.004 local terms energy: -167.633668 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -49.320 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: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -601.384626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435423 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.003 local terms energy: -160.507248 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -50.362 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -597.031761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.547649 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.001 local terms energy: -161.378433 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -591.508122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.654658 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.001 local terms energy: -156.860850 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -575.138004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647034 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.321 local terms energy: -151.204228 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -583.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.019692 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.042 local terms energy: -150.165924 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -570.282302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680709 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.004 local terms energy: -143.390323 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.361 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -547.945258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901381 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.194 local terms energy: -144.984061 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -523.030857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.030857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.106569 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -140.100 Base-Backbone interact. energy: -0.672 local terms energy: -140.415131 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -38.971 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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -460.562031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.562031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.447526 (E_RNA) where: Base-Base interactions energy: -351.198 where: short stacking energy: -124.690 Base-Backbone interact. energy: 4.180 local terms energy: -114.429430 where: bonds (distance) C4'-P energy: -9.219 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -610.251994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.251994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.428525 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.002 local terms energy: -166.087691 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -603.968407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.968407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.098737 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.001 local terms energy: -159.565540 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.382971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509250 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.688509 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -579.181659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646405 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.007 local terms energy: -151.934998 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -585.252311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605947 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.808049 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -51.480 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -560.101097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.439965 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -154.695 Base-Backbone interact. energy: 2.183 local terms energy: -147.691378 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -563.071761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.071761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458073 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.002 local terms energy: -143.049144 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -508.630403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.630403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235100 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.330 local terms energy: -126.154599 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -478.248383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.248383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.384488 (E_RNA) where: Base-Base interactions energy: -356.264 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.540 local terms energy: -124.580311 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -514.135007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.135007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.489261 (E_RNA) where: Base-Base interactions energy: -383.778 where: short stacking energy: -145.663 Base-Backbone interact. energy: -1.519 local terms energy: -130.193497 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -605.612698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.612698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.771040 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.045 local terms energy: -166.054963 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -610.927546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.927546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.343419 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.001 local terms energy: -172.057495 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -610.374772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.374772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454352 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.001 local terms energy: -164.438175 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -586.152668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301343 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.001 local terms energy: -166.986953 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -578.535653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.831917 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.008 local terms energy: -151.742147 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -557.699846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.940362 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.208 local terms energy: -149.232072 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -574.068302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.068302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.428514 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.001 local terms energy: -154.641807 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -50.221 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -526.517737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.910477 (E_RNA) where: Base-Base interactions energy: -395.092 where: short stacking energy: -145.126 Base-Backbone interact. energy: 0.752 local terms energy: -132.570472 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -42.700 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -486.325783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.325783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.539050 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -134.089 Base-Backbone interact. energy: 7.683 local terms energy: -121.336008 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 1.213 (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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -492.244553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.244553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.076968 (E_RNA) where: Base-Base interactions energy: -359.228 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.980 local terms energy: -136.916000 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -609.032639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.032639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170718 (E_RNA) where: Base-Base interactions energy: -447.668 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.003 local terms energy: -161.500029 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.927 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -603.452454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.452454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.728870 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.001 local terms energy: -165.788025 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.422167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018330 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.004 local terms energy: -164.468071 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.028 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -599.292739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.292739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658642 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.001 local terms energy: -160.706437 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -582.651041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758726 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.049 local terms energy: -164.443431 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -563.120427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.120427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.543185 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -151.899 Base-Backbone interact. energy: 0.181 local terms energy: -151.866473 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -533.739210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.739210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.296868 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.178 local terms energy: -130.566810 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -583.317191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.584097 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.000 local terms energy: -148.807977 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -510.322227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.322227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.717745 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -137.846 Base-Backbone interact. energy: 1.825 local terms energy: -128.722503 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -467.631560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.631560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.407932 (E_RNA) where: Base-Base interactions energy: -356.405 where: short stacking energy: -130.322 Base-Backbone interact. energy: 2.473 local terms energy: -118.475190 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -609.516162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.516162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.562129 (E_RNA) where: Base-Base interactions energy: -443.179 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.001 local terms energy: -166.383018 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -597.859641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248581 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.289 local terms energy: -165.330306 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -596.095409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390008 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.003 local terms energy: -166.709502 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -587.504111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852288 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.019 local terms energy: -154.713546 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -608.591433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.591433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.948389 (E_RNA) where: Base-Base interactions energy: -444.668 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.000 local terms energy: -164.279914 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.076 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -553.809610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.809610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977881 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.065 local terms energy: -149.266692 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -529.676734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.676734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.431333 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.240 local terms energy: -136.991516 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -562.209016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.209016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838294 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.003 local terms energy: -154.169845 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -512.620031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.620031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.294703 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -140.970 Base-Backbone interact. energy: 0.546 local terms energy: -140.246951 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -480.142226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.142226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.816202 (E_RNA) where: Base-Base interactions energy: -362.156 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.193 local terms energy: -120.467419 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -612.045631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.045631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.467314 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.001 local terms energy: -167.175734 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -52.380 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.819436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.147512 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.001 local terms energy: -172.619939 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -51.193 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: 166 Temperature: 1.000000 Total energy: -600.517533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044627 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.002 local terms energy: -164.725903 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.527 (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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -587.682211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010962 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.001 local terms energy: -158.752886 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -590.449936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574322 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.007 local terms energy: -160.229465 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.373 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -555.468710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.468710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830417 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -157.496 Base-Backbone interact. energy: 0.980 local terms energy: -136.319326 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -41.756 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -582.837625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.837625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.924241 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.010 local terms energy: -154.773835 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -530.314665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.314665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346425 (E_RNA) where: Base-Base interactions energy: -392.542 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.006 local terms energy: -138.798316 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -41.883 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -501.873284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.873284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.847987 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -139.572 Base-Backbone interact. energy: -0.199 local terms energy: -136.171579 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -493.928277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.928277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995147 (E_RNA) where: Base-Base interactions energy: -362.578 where: short stacking energy: -137.822 Base-Backbone interact. energy: 2.868 local terms energy: -135.284831 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -604.118038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.118038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502067 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.001 local terms energy: -170.588251 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -596.570763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662002 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.168 local terms energy: -161.060925 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -51.066 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -598.610612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.610612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932510 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.002 local terms energy: -156.093011 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -51.034 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -587.402649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892476 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.001 local terms energy: -152.870307 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -576.125452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344163 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.049 local terms energy: -155.121497 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.448 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -579.792742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.792742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024539 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.001 local terms energy: -145.451098 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -553.067437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422502 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -162.126 Base-Backbone interact. energy: 1.730 local terms energy: -140.486355 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -42.993 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -525.187157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.187157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.766713 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.307 local terms energy: -134.671103 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -504.126420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.126420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555529 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -142.962 Base-Backbone interact. energy: 0.007 local terms energy: -125.164289 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -472.037766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.037766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.900049 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -132.220 Base-Backbone interact. energy: 0.525 local terms energy: -124.675754 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 2.862 (S_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: 168 Temperature: 0.900000 Total energy: -602.742873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.839058 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.212 local terms energy: -159.120049 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -604.362836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.362836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755612 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.596 local terms energy: -163.946905 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -594.391742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.391742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.615896 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.157 local terms energy: -155.391753 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -590.304721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.304721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688999 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.001 local terms energy: -153.802991 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.403 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -585.916831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.361620 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.001 local terms energy: -155.380175 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.305 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -569.649449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.833499 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.083 local terms energy: -144.660063 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -556.663282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174214 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.686 local terms energy: -144.473817 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -539.448701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.448701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.876328 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.037 local terms energy: -136.829357 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -39.181 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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -486.342271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.342271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.625883 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -138.970 Base-Backbone interact. energy: 7.808 local terms energy: -119.189312 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -484.875239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.875239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.662223 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -133.053 Base-Backbone interact. energy: 4.293 local terms energy: -129.473501 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 7.787 (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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -596.840395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.840395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931515 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.043 local terms energy: -155.115272 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.396786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.396786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.590738 (E_RNA) where: Base-Base interactions energy: -444.283 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.001 local terms energy: -157.076639 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -593.967057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.967057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076933 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.617 local terms energy: -161.779455 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -591.377453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692851 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.002 local terms energy: -161.584994 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -571.460978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.460978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766311 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.003 local terms energy: -137.471699 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.480 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -561.402162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691714 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.004 local terms energy: -144.185947 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.916 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -563.440056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.440056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.628257 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.422 local terms energy: -145.334891 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -542.816424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.816424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.452482 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -151.940 Base-Backbone interact. energy: 1.217 local terms energy: -131.363592 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -471.588398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.588398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.759777 (E_RNA) where: Base-Base interactions energy: -354.614 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.368 local terms energy: -124.777215 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -493.701899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.701899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.964715 (E_RNA) where: Base-Base interactions energy: -366.523 where: short stacking energy: -128.123 Base-Backbone interact. energy: -0.181 local terms energy: -127.260733 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.667998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.667998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239966 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.001 local terms energy: -166.178725 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -607.304738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712409 (E_RNA) where: Base-Base interactions energy: -444.972 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.000 local terms energy: -162.895937 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -596.532440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.532440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958719 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.011 local terms energy: -159.792473 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -589.523058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.523058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756650 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.001 local terms energy: -151.092582 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.342 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: 170 Temperature: 1.100000 Total energy: -571.986507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.986507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459908 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.002 local terms energy: -150.558131 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -565.375068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948746 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.001 local terms energy: -151.059391 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -568.723061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.723061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.197431 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.000 local terms energy: -155.350117 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -50.067 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -539.647208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.097350 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.003 local terms energy: -139.766613 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -45.673 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -507.635239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.635239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.247973 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -141.512 Base-Backbone interact. energy: 0.227 local terms energy: -120.027752 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -455.966371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.966371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.262952 (E_RNA) where: Base-Base interactions energy: -332.788 where: short stacking energy: -121.971 Base-Backbone interact. energy: 1.241 local terms energy: -129.459806 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -602.977524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.977524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203192 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.042 local terms energy: -161.260558 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.981 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: 171 Temperature: 0.950000 Total energy: -598.968082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.968082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437351 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.001 local terms energy: -161.241261 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -602.718434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.870205 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.004 local terms energy: -159.338757 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -564.184636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568704 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.001 local terms energy: -136.169902 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -44.755 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: 171 Temperature: 1.100000 Total energy: -582.377706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429419 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -153.547541 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.462 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: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -585.436650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689070 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.002 local terms energy: -154.852431 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -576.730680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.860192 (E_RNA) where: Base-Base interactions energy: -431.412 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.005 local terms energy: -145.443132 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -518.087177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.302791 (E_RNA) where: Base-Base interactions energy: -384.160 where: short stacking energy: -138.439 Base-Backbone interact. energy: 1.088 local terms energy: -137.230354 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -548.496053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810753 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -153.067 Base-Backbone interact. energy: -0.588 local terms energy: -135.411900 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -46.298 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -493.064653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.064653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444425 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -140.254 Base-Backbone interact. energy: -1.631 local terms energy: -114.077720 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -618.161332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.161332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.348988 (E_RNA) where: Base-Base interactions energy: -451.211 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.001 local terms energy: -167.610088 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -603.414255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698785 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.239 local terms energy: -162.599624 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -592.828399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044504 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.004 local terms energy: -163.507368 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -572.963510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.963510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.234721 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.007 local terms energy: -154.342358 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -581.214407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558307 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.001 local terms energy: -162.746383 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -581.961858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594933 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.004 local terms energy: -154.995196 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -531.979222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.979222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.650519 (E_RNA) where: Base-Base interactions energy: -388.552 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.786 local terms energy: -143.312313 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -39.979 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: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -566.963742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.963742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317067 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.001 local terms energy: -141.432631 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -48.932 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -503.705220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.705220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064817 (E_RNA) where: Base-Base interactions energy: -369.484 where: short stacking energy: -134.969 Base-Backbone interact. energy: 1.373 local terms energy: -137.953391 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 2.360 (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: 172 Temperature: 1.350000 Total energy: -541.509984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753080 (E_RNA) where: Base-Base interactions energy: -414.058 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.007 local terms energy: -127.687654 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -49.134 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: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -606.725293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892424 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.002 local terms energy: -157.770703 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -603.292115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.292115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772017 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.211 local terms energy: -169.758252 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -594.862447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142186 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.212 local terms energy: -152.504031 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.625396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.892998 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.001 local terms energy: -157.642086 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.701 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: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -562.890054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028437 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.002 local terms energy: -146.432143 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -528.346785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.346785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.463902 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -141.772 Base-Backbone interact. energy: 1.343 local terms energy: -129.760717 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -565.653971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807771 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.022 local terms energy: -140.427010 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -567.829173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940999 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.001 local terms energy: -142.396348 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -499.472694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.472694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.028842 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -137.220 Base-Backbone interact. energy: 1.714 local terms energy: -128.193893 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -550.889878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.097794 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.004 local terms energy: -133.125101 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -50.490 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.648743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.648743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930572 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.001 local terms energy: -166.159136 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -603.079655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.079655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133491 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.000 local terms energy: -156.207773 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -588.897093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442911 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.001 local terms energy: -151.822184 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -608.494922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095136 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.006 local terms energy: -168.112692 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -53.560 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -580.667020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.667020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085235 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.001 local terms energy: -150.902052 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -517.804930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.804930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.415104 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -144.675 Base-Backbone interact. energy: 0.363 local terms energy: -135.470160 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -571.525653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.525653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982663 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.243 local terms energy: -154.105210 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -49.706 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -560.670834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.670834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939985 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.000 local terms energy: -140.543729 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -551.394581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.394581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.076082 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.655 local terms energy: -145.314406 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -48.775 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -508.536029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.536029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.032230 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.144 local terms energy: -129.596172 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -37.555 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: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -614.030287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.030287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212401 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.001 local terms energy: -169.176662 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -608.578381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.705436 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.001 local terms energy: -167.590600 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.665 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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -593.981528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.981528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656733 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.292 local terms energy: -163.341284 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -581.858895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090838 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.302 local terms energy: -154.280582 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -590.496515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.744541 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.001 local terms energy: -151.628882 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -566.830596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.026736 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.001 local terms energy: -147.162876 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -46.837 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -515.230532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.230532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.816950 (E_RNA) where: Base-Base interactions energy: -384.160 where: short stacking energy: -139.580 Base-Backbone interact. energy: 0.374 local terms energy: -132.031272 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.655 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: 175 Temperature: 1.250000 Total energy: -558.919959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155221 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.002 local terms energy: -138.328885 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -553.563572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.563572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.897008 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.002 local terms energy: -139.568235 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -507.948524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.948524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.619990 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -148.218 Base-Backbone interact. energy: 0.858 local terms energy: -112.018732 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -610.141100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.141100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.503038 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.283 local terms energy: -169.221430 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -51.931 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -606.440795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.744783 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.009 local terms energy: -168.613737 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -598.069096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.238933 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.290 local terms energy: -159.976223 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -588.098293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.098293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491540 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.008 local terms energy: -153.089347 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -587.463068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797550 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.213 local terms energy: -155.018154 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -572.498895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.498895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075081 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.077 local terms energy: -146.503780 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.731 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -559.858068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.858068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221353 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.338 local terms energy: -137.875310 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -514.499313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421867 (E_RNA) where: Base-Base interactions energy: -379.663 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.485 local terms energy: -135.273708 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -501.045319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.045319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.376597 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -130.059 Base-Backbone interact. energy: -1.869 local terms energy: -124.165459 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -552.497828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.497828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.772721 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -140.504085 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.151 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -600.107959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.107959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.415269 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.001 local terms energy: -162.552837 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -602.681519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898015 (E_RNA) where: Base-Base interactions energy: -447.150 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.131 local terms energy: -156.595538 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -596.896750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219284 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.005 local terms energy: -158.298960 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.404 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -587.119377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530825 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.002 local terms energy: -158.865677 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -584.134731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.134731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.700079 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.001 local terms energy: -153.606199 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.568 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -571.092340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638763 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.000 local terms energy: -156.195518 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -563.185325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564444 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.000 local terms energy: -143.456342 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -511.983553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.983553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.300625 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -144.546 Base-Backbone interact. energy: 1.078 local terms energy: -126.988196 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -497.685616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.685616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.720493 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.292 local terms energy: -116.273032 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -564.503910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027873 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.005 local terms energy: -138.308726 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -46.872 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -603.627900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.627900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.126187 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.005 local terms energy: -164.958528 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -598.910554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.553605 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.002 local terms energy: -161.570961 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.774 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: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -593.239168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423039 (E_RNA) where: Base-Base interactions energy: -447.170 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.005 local terms energy: -146.248370 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -50.545 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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -594.422299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698964 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.003 local terms energy: -152.128091 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -589.226136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452761 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -169.777 Base-Backbone interact. energy: 2.143 local terms energy: -162.389418 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.376 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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -575.559688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.559688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.307845 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.001 local terms energy: -153.236879 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -567.298526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.298526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674542 (E_RNA) where: Base-Base interactions energy: -414.400 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.620 local terms energy: -152.654992 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -521.001113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.001113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.290145 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -145.882 Base-Backbone interact. energy: 0.300 local terms energy: -140.251532 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -555.576076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100609 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.001 local terms energy: -140.662803 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -479.965127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.965127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.026266 (E_RNA) where: Base-Base interactions energy: -355.726 where: short stacking energy: -132.834 Base-Backbone interact. energy: 2.635 local terms energy: -130.935630 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 4.061 (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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -598.916709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.916709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.244551 (E_RNA) where: Base-Base interactions energy: -446.853 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.006 local terms energy: -153.028529 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -608.511902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623913 (E_RNA) where: Base-Base interactions energy: -443.848 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.001 local terms energy: -164.774987 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.702 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -594.232878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.232878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.480584 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.004 local terms energy: -151.220030 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -48.938 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: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -586.633613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812830 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.001 local terms energy: -165.530489 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -586.069150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265360 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.002 local terms energy: -153.505094 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -570.996613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318776 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.062 local terms energy: -145.022541 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -571.461718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721296 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.239 local terms energy: -142.841312 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -556.372477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.372477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.694066 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.006 local terms energy: -139.572413 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -501.684684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.684684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.646099 (E_RNA) where: Base-Base interactions energy: -374.392 where: short stacking energy: -136.572 Base-Backbone interact. energy: 2.667 local terms energy: -133.921259 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 3.961 (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: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -478.298200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.298200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.753326 (E_RNA) where: Base-Base interactions energy: -360.360 where: short stacking energy: -136.451 Base-Backbone interact. energy: 0.581 local terms energy: -123.973843 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -614.755326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.755326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.825959 (E_RNA) where: Base-Base interactions energy: -447.975 where: short stacking energy: -176.534 Base-Backbone interact. energy: -0.004 local terms energy: -166.846891 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -52.420 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -597.845507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.845507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.099363 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.010 local terms energy: -160.377049 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -596.604898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.604898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072311 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.002 local terms energy: -164.271607 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -50.629 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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -589.340410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.340410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517158 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.012 local terms energy: -158.884000 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -590.626471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.963011 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.006 local terms energy: -163.473697 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -573.852916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214334 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.001 local terms energy: -141.768101 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -563.172918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.172918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220126 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.212 local terms energy: -146.276761 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.051 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -560.147916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488773 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.001 local terms energy: -141.325234 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -48.630 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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -501.733866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.733866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.265861 (E_RNA) where: Base-Base interactions energy: -369.967 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.683 local terms energy: -136.615281 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -486.281132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.281132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.463951 (E_RNA) where: Base-Base interactions energy: -364.782 where: short stacking energy: -134.528 Base-Backbone interact. energy: 3.353 local terms energy: -128.034761 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -613.438984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.717248 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -176.256 Base-Backbone interact. energy: -0.002 local terms energy: -163.794884 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.765 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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -601.461480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.461480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.520617 (E_RNA) where: Base-Base interactions energy: -445.554 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.002 local terms energy: -155.965013 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -590.260939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339885 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.003 local terms energy: -155.146441 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -49.646 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -584.252779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.252779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.459988 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.017 local terms energy: -153.716246 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -582.348912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.471095 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.002 local terms energy: -159.259474 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -564.359426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767303 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.488 local terms energy: -137.349585 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -573.045765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.045765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.155277 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.001 local terms energy: -149.404759 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -564.712904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.712904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.308738 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.001 local terms energy: -141.750934 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -500.889080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.793622 (E_RNA) where: Base-Base interactions energy: -381.514 where: short stacking energy: -139.202 Base-Backbone interact. energy: 5.530 local terms energy: -125.810143 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -42.093 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -507.807588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368024 (E_RNA) where: Base-Base interactions energy: -373.541 where: short stacking energy: -139.230 Base-Backbone interact. energy: 0.058 local terms energy: -134.885513 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -608.837722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.837722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.214907 (E_RNA) where: Base-Base interactions energy: -447.504 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.001 local terms energy: -161.710471 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -607.072409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.072409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.370140 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.001 local terms energy: -166.728471 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -590.905261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.905261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.933187 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.007 local terms energy: -155.910392 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -597.623183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.010951 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.002 local terms energy: -166.221503 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -573.558173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.908104 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.010 local terms energy: -147.926123 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -49.335 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -575.756570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.069019 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.017 local terms energy: -156.515472 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -571.562086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.672923 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.000 local terms energy: -142.582633 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -564.363261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.363261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650727 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.001 local terms energy: -146.438483 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.298 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -490.351827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.351827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.123985 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -139.166 Base-Backbone interact. energy: 1.143 local terms energy: -127.247879 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 5.772 (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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -503.885853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.885853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.666394 (E_RNA) where: Base-Base interactions energy: -382.403 where: short stacking energy: -143.560 Base-Backbone interact. energy: 1.261 local terms energy: -123.523990 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -606.899925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.113337 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.000 local terms energy: -165.587704 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.205 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -594.898163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.898163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254954 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.001 local terms energy: -162.469200 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -50.052 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -600.224949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.224949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340404 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.003 local terms energy: -161.419109 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -52.765 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -588.427362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.427362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807946 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.002 local terms energy: -159.186432 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -579.387565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.610433 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.005 local terms energy: -143.296697 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -568.042714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.042714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352451 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.002 local terms energy: -138.615328 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -564.000255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.336861 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.293 local terms energy: -143.259352 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -573.784783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.020334 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.007 local terms energy: -151.035424 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -505.391479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.391479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.753897 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -138.682 Base-Backbone interact. energy: 2.361 local terms energy: -138.314379 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 2.362 (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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -497.209351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.209351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.425465 (E_RNA) where: Base-Base interactions energy: -372.808 where: short stacking energy: -135.552 Base-Backbone interact. energy: 0.533 local terms energy: -128.150513 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -611.245028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.245028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669416 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.001 local terms energy: -166.779454 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.707 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: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -599.192028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940693 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.003 local terms energy: -170.090491 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -592.351496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439856 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.002 local terms energy: -158.508760 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -598.785124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.785124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019213 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.001 local terms energy: -166.529988 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -574.269654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.889338 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.008 local terms energy: -146.874374 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -562.268746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.268746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.380641 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -155.250 Base-Backbone interact. energy: 0.865 local terms energy: -143.414764 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -571.792640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.792640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.894155 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.006 local terms energy: -157.852943 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -568.797786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.797786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318308 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.005 local terms energy: -154.241009 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -507.722258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.388689 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -141.312 Base-Backbone interact. energy: 1.951 local terms energy: -137.184537 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -489.863941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.863941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.304921 (E_RNA) where: Base-Base interactions energy: -358.802 where: short stacking energy: -136.194 Base-Backbone interact. energy: 0.670 local terms energy: -133.173589 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -612.720871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.720871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.915370 (E_RNA) where: Base-Base interactions energy: -447.369 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.000 local terms energy: -165.546519 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -605.444131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.444131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527271 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.001 local terms energy: -159.115117 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -601.355918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492855 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.002 local terms energy: -158.455700 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -603.438467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.438467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464576 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.244 local terms energy: -160.924318 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -581.721931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240137 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.000 local terms energy: -158.085988 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -572.501259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.702776 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.000 local terms energy: -149.973348 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -572.395494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670458 (E_RNA) where: Base-Base interactions energy: -410.897 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.023 local terms energy: -161.899551 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -568.406885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.406885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.704759 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.001 local terms energy: -144.383274 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -510.508404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.508404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.008265 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.410 local terms energy: -129.069812 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -40.981 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: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -516.034042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.034042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.225171 (E_RNA) where: Base-Base interactions energy: -381.542 where: short stacking energy: -136.181 Base-Backbone interact. energy: 2.026 local terms energy: -136.708681 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.377 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: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -604.285263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.285263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.891456 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.001 local terms energy: -167.835186 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.787 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -598.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481790 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.001 local terms energy: -155.371785 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.424 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -596.978485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048945 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.149 local terms energy: -156.739104 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -589.555936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.867962 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.006 local terms energy: -159.069470 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -586.301557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475605 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.001 local terms energy: -161.210319 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.643 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -576.412327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.412327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.662387 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.001 local terms energy: -140.853655 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.111 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -562.434309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.434309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.943476 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.122 local terms energy: -149.049473 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -47.784 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -553.159019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943605 (E_RNA) where: Base-Base interactions energy: -397.527 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.296 local terms energy: -156.120625 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.785 (S_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: 186 Temperature: 1.300000 Total energy: -521.933075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.933075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.255772 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -140.171 Base-Backbone interact. energy: 0.883 local terms energy: -123.605973 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -491.593015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.326626 (E_RNA) where: Base-Base interactions energy: -376.617 where: short stacking energy: -136.386 Base-Backbone interact. energy: 1.174 local terms energy: -116.883293 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.821142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.821142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.253713 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.042 local terms energy: -170.175184 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -602.334215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611502 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.003 local terms energy: -165.738708 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -584.463300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.463300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.543856 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.004 local terms energy: -153.091790 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.409 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: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -598.322043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.761880 (E_RNA) where: Base-Base interactions energy: -433.710 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.000 local terms energy: -165.051826 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.853 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -589.080672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.080672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214413 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.037 local terms energy: -152.857783 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -570.190506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005185 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.195 local terms energy: -151.487401 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -562.306136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369710 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.001 local terms energy: -150.588677 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -49.419 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -563.270268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.270268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.536166 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.006 local terms energy: -138.863746 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -46.440 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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -511.604995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.604995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.359321 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -137.322 Base-Backbone interact. energy: 0.145 local terms energy: -134.687851 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -498.713669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.713669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.519585 (E_RNA) where: Base-Base interactions energy: -377.092 where: short stacking energy: -139.396 Base-Backbone interact. energy: 0.459 local terms energy: -122.886165 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -614.418751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.418751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.485463 (E_RNA) where: Base-Base interactions energy: -447.980 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.000 local terms energy: -166.504714 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.957 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.836065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.836065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235624 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.001 local terms energy: -168.294676 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -596.312821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.312821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.450119 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.043 local terms energy: -163.025659 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.985 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -593.538257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.731662 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -159.011944 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -578.923405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.923405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100788 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.027 local terms energy: -144.227937 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -49.416 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: 188 Temperature: 1.150000 Total energy: -582.156135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.156135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.428166 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.001 local terms energy: -159.454973 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -581.151238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.653143 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.005 local terms energy: -152.751506 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -555.484363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.484363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.831104 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.044 local terms energy: -141.601062 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -46.893 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -484.699375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.699375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135645 (E_RNA) where: Base-Base interactions energy: -365.403 where: short stacking energy: -130.784 Base-Backbone interact. energy: 2.869 local terms energy: -122.601607 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -39.574 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -519.918114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.918114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141313 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -137.918 Base-Backbone interact. energy: -1.453 local terms energy: -143.457343 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -609.736916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.102083 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.198 local terms energy: -169.373902 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.038 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -606.116549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304455 (E_RNA) where: Base-Base interactions energy: -452.880 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.000 local terms energy: -153.423898 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.276 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -594.674701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.674701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083805 (E_RNA) where: Base-Base interactions energy: -443.310 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.239 local terms energy: -151.535424 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -590.042922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739217 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.001 local terms energy: -157.778398 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -587.453315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.524055 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.000 local terms energy: -159.048986 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -577.783121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.783121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.057826 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.004 local terms energy: -149.424303 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.755924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.683419 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.001 local terms energy: -149.924246 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.195 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -556.675660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.675660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055711 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.239 local terms energy: -152.031321 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.009 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -489.534130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.534130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.173881 (E_RNA) where: Base-Base interactions energy: -358.084 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.332 local terms energy: -133.758014 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -503.863169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.863169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.323405 (E_RNA) where: Base-Base interactions energy: -363.519 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.539 local terms energy: -141.266111 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 1.460 (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: 190 Temperature: 0.900000 Total energy: -607.065431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.065431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.248196 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.007 local terms energy: -168.790190 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -51.201 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -610.900571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.900571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.193679 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.000 local terms energy: -174.515460 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -595.070011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.070011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554278 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.124 local terms energy: -159.882387 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -597.102774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420305 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.009 local terms energy: -160.160811 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -576.140327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.140327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340277 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.001 local terms energy: -142.516289 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -579.321069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.321069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904253 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.240 local terms energy: -146.030822 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.494 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -559.104267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343967 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.043 local terms energy: -136.965966 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -561.494138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068344 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.060 local terms energy: -139.867937 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -48.775 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: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -492.701073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.701073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367187 (E_RNA) where: Base-Base interactions energy: -353.299 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.783 local terms energy: -143.284655 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -481.502484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.502484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.080518 (E_RNA) where: Base-Base interactions energy: -360.092 where: short stacking energy: -128.477 Base-Backbone interact. energy: 0.109 local terms energy: -124.097011 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.578 (S_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: 191 Temperature: 0.900000 Total energy: -601.456791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.456791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.763649 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.001 local terms energy: -161.602489 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.039 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -599.303483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.592942 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.518944 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.649809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078276 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.001 local terms energy: -161.075000 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -588.748743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.748743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921118 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.001 local terms energy: -154.126450 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -579.190523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.190523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421646 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.042 local terms energy: -142.484913 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -565.911215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098509 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.041 local terms energy: -144.468487 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -571.950516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.950516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348846 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.005 local terms energy: -154.134286 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -554.033698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.507139 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.067 local terms energy: -148.675083 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -49.395 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -490.343791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.343791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.533119 (E_RNA) where: Base-Base interactions energy: -360.982 where: short stacking energy: -134.775 Base-Backbone interact. energy: 0.272 local terms energy: -131.822730 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -488.568838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.568838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.359099 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -138.467 Base-Backbone interact. energy: -0.141 local terms energy: -122.766972 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -606.895279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.895279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.972904 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.159 local terms energy: -164.126960 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.346 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: 192 Temperature: 0.950000 Total energy: -602.262659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.460815 (E_RNA) where: Base-Base interactions energy: -446.067 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.239 local terms energy: -156.155570 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.823 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -595.872170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992043 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.015 local terms energy: -159.090541 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -594.323315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.323315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257130 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -173.643 Base-Backbone interact. energy: -0.001 local terms energy: -156.989020 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -583.198145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567676 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.289 local terms energy: -155.670402 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -576.449492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.449492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.553046 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.024 local terms energy: -143.342356 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -573.496819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.116041 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.001 local terms energy: -151.533444 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.138 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: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -575.979858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491926 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.000 local terms energy: -147.868867 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -499.771656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.771656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.204655 (E_RNA) where: Base-Base interactions energy: -359.457 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.800 local terms energy: -142.947616 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -481.484769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.484769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.661622 (E_RNA) where: Base-Base interactions energy: -358.051 where: short stacking energy: -133.685 Base-Backbone interact. energy: 1.218 local terms energy: -125.828659 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -613.154678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.154678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.356932 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.005 local terms energy: -171.985223 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -600.902516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.410445 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.002 local terms energy: -164.379477 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -47.406 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -599.825248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085648 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.000 local terms energy: -162.929701 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -592.496191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697681 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.001 local terms energy: -158.316005 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -584.497000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.661272 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.594 local terms energy: -155.683886 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -579.129443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551097 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.001 local terms energy: -152.904148 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -48.441 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: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -570.924849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.924849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237859 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.002 local terms energy: -144.503423 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -547.813641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.332605 (E_RNA) where: Base-Base interactions energy: -401.131 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.001 local terms energy: -147.200760 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -494.961580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.961580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963877 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -139.880 Base-Backbone interact. energy: 2.533 local terms energy: -129.593395 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -482.517617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.517617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.170520 (E_RNA) where: Base-Base interactions energy: -362.895 where: short stacking energy: -134.908 Base-Backbone interact. energy: 1.625 local terms energy: -124.900561 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 3.653 (S_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: 194 Temperature: 0.900000 Total energy: -609.920044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.920044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112687 (E_RNA) where: Base-Base interactions energy: -449.135 where: short stacking energy: -174.724 Base-Backbone interact. energy: -0.001 local terms energy: -160.977036 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -47.957 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -608.486647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644149 (E_RNA) where: Base-Base interactions energy: -448.804 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.000 local terms energy: -160.059643 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -599.615157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.615157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.886886 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.245 local terms energy: -160.317390 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.833 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: 194 Temperature: 1.050000 Total energy: -588.798802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.179241 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.001 local terms energy: -157.149470 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.380 (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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -577.547631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.547631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.907435 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.004 local terms energy: -153.158638 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.264 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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -583.125586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796029 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.126 local terms energy: -151.125098 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -564.698511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.698511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080165 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.001 local terms energy: -143.071899 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -566.014085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262314 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.002 local terms energy: -148.818879 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -499.477616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.477616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.441995 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.230 local terms energy: -131.960141 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -480.343566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.343566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.747724 (E_RNA) where: Base-Base interactions energy: -360.572 where: short stacking energy: -129.941 Base-Backbone interact. energy: -0.526 local terms energy: -120.649602 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -610.287676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.287676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.477024 (E_RNA) where: Base-Base interactions energy: -447.472 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.000 local terms energy: -163.004697 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.137 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -598.716729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.716729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913666 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.001 local terms energy: -158.349156 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -602.205145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.636628 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.004 local terms energy: -164.117545 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.930142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266608 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.002 local terms energy: -160.097797 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -580.111846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.111846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391391 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.003 local terms energy: -152.329903 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -46.281 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -573.331167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853569 (E_RNA) where: Base-Base interactions energy: -409.364 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.003 local terms energy: -164.486940 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -558.170999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.821469 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.003 local terms energy: -134.211600 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.655 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -550.582118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.582118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972191 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.023 local terms energy: -139.563951 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -500.682166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.682166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511582 (E_RNA) where: Base-Base interactions energy: -380.747 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.231 local terms energy: -122.533583 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -486.627182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.238898 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.348 local terms energy: -124.010379 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -610.323851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.323851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402893 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.035 local terms energy: -167.774493 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -51.632 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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -611.125771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.125771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.209903 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.001 local terms energy: -162.187744 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -600.380992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465946 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.041 local terms energy: -153.921922 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -590.411229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.411229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750846 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.001 local terms energy: -152.301726 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.340 (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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -590.522890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870852 (E_RNA) where: Base-Base interactions energy: -435.495 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.001 local terms energy: -155.740224 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -570.659578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.659578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773784 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.001 local terms energy: -151.615087 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -559.367718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043446 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.077 local terms energy: -156.395322 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -543.339125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974661 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.007 local terms energy: -145.657407 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -493.829404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.829404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.912316 (E_RNA) where: Base-Base interactions energy: -381.000 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.332 local terms energy: -118.579876 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -479.744361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.744361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.823101 (E_RNA) where: Base-Base interactions energy: -349.191 where: short stacking energy: -127.973 Base-Backbone interact. energy: -0.444 local terms energy: -133.188292 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -609.824018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.824018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.070645 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.002 local terms energy: -162.186304 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.754 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: 197 Temperature: 0.950000 Total energy: -612.671619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.671619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.825520 (E_RNA) where: Base-Base interactions energy: -445.499 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.243 local terms energy: -167.083148 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -598.928513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.928513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105210 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.000 local terms energy: -165.833228 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -589.111013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.111013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246701 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.001 local terms energy: -158.357316 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -586.794656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.941430 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.001 local terms energy: -157.846575 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.071 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: 197 Temperature: 1.150000 Total energy: -571.262048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.506928 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.004 local terms energy: -147.821296 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -47.407 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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -566.873938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.873938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622622 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.001 local terms energy: -147.864592 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -555.514694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.930369 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.001 local terms energy: -148.219990 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -489.137399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.137399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.131325 (E_RNA) where: Base-Base interactions energy: -356.953 where: short stacking energy: -133.666 Base-Backbone interact. energy: 0.088 local terms energy: -137.265692 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -498.369784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.369784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.483835 (E_RNA) where: Base-Base interactions energy: -378.515 where: short stacking energy: -142.839 Base-Backbone interact. energy: 5.700 local terms energy: -127.668853 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -608.355683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683046 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.006 local terms energy: -166.534408 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.718 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: 198 Temperature: 0.950000 Total energy: -606.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034940 (E_RNA) where: Base-Base interactions energy: -445.222 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.000 local terms energy: -161.812579 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.360096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.592175 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.001 local terms energy: -158.946922 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -599.297739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677039 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.238 local terms energy: -164.491448 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.595 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: 198 Temperature: 1.100000 Total energy: -581.650767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852732 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.006 local terms energy: -154.023983 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -587.770799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129423 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.002 local terms energy: -162.080273 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.474 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -562.906741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.906741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333638 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.002 local terms energy: -149.045776 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -47.459 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -569.103146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262468 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.008 local terms energy: -150.445875 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.918 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: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -503.681032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.681032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.387288 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -140.214 Base-Backbone interact. energy: 5.391 local terms energy: -137.532648 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -41.482 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -467.817021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.817021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.933073 (E_RNA) where: Base-Base interactions energy: -360.286 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.331 local terms energy: -111.316460 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 4.116 (S_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: 199 Temperature: 0.900000 Total energy: -610.853245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.853245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134796 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.042 local terms energy: -170.234028 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -606.434156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.434156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748507 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -175.218 Base-Backbone interact. energy: -0.001 local terms energy: -162.025168 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -590.077942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367183 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.028 local terms energy: -155.830345 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -607.689704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.689704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775966 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.002 local terms energy: -165.831543 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -51.552 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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -582.622769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750841 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.010 local terms energy: -160.247727 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -586.990196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.990196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160768 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.001 local terms energy: -151.530806 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -584.675807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.675807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799281 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.001 local terms energy: -148.622376 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.113 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: 199 Temperature: 1.250000 Total energy: -571.571987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.571987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.030704 (E_RNA) where: Base-Base interactions energy: -409.965 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.007 local terms energy: -162.058637 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -50.265 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: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -511.142390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.142390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.712042 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -142.677 Base-Backbone interact. energy: 0.529 local terms energy: -132.752832 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -488.753665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.728176 (E_RNA) where: Base-Base interactions energy: -372.248 where: short stacking energy: -138.520 Base-Backbone interact. energy: 1.202 local terms energy: -122.682251 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -603.594474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.594474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.694745 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.000 local terms energy: -162.255740 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -608.648692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.648692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.770069 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.042 local terms energy: -170.874560 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -51.330 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -598.829067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.206953 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.041 local terms energy: -164.946356 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -590.418059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.640906 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.001 local terms energy: -153.204252 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -52.627 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -581.640707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974966 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.616 local terms energy: -157.523953 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -573.802306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.240059 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.005 local terms energy: -148.934686 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -49.458 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -572.231501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.578006 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.003 local terms energy: -143.145065 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -557.454628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.454628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986225 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.004 local terms energy: -147.768170 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -46.427 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -508.796986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.796986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.543358 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.322 local terms energy: -138.038581 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -503.190167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.190167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234846 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.619 local terms energy: -122.492216 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -608.684152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.933879 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.001 local terms energy: -166.265069 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -48.829 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -603.267017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.267017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433588 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -171.296 Base-Backbone interact. energy: 0.814 local terms energy: -165.025394 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -603.099266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.099266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574718 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.003 local terms energy: -160.570849 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -52.553 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -584.758142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.758142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.036898 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -168.474 Base-Backbone interact. energy: 0.026 local terms energy: -151.502218 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -588.514294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790175 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.001 local terms energy: -151.191479 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -582.460319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.460319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249120 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.294 local terms energy: -161.060561 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -569.760728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.760728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.980582 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.132 local terms energy: -144.716455 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -559.569678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916826 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.001 local terms energy: -153.246999 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -49.076 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -497.076878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.076878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.904293 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -137.434 Base-Backbone interact. energy: 3.348 local terms energy: -129.656947 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -505.887757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.887757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.371361 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.727 local terms energy: -129.461089 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -38.871 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -605.411630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.411630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541235 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.002 local terms energy: -160.138872 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -51.662 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -599.859179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.859179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217331 (E_RNA) where: Base-Base interactions energy: -443.203 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.003 local terms energy: -157.011555 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.121 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -592.953616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379385 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.005 local terms energy: -158.686009 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -591.376327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855118 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.001 local terms energy: -157.342833 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -586.824798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.824798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.143363 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.002 local terms energy: -163.556668 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -50.269 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: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -592.653580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.653580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845236 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.001 local terms energy: -168.099786 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -558.627419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.921986 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.297 local terms energy: -147.066619 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.069 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -563.806608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963849 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.003 local terms energy: -139.848547 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -50.596 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -508.778572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.778572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251214 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.015 local terms energy: -131.362856 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -484.458084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.458084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.267132 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -131.151 Base-Backbone interact. energy: 0.706 local terms energy: -126.965774 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.734163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.734163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.833714 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.001 local terms energy: -161.703428 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -592.965040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.965040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.072665 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.001 local terms energy: -156.596898 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -603.178706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259000 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.157 local terms energy: -163.990621 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -588.922404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.922404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.383839 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.002 local terms energy: -159.236818 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.825 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: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -585.436813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.486881 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.005 local terms energy: -152.044839 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -578.140830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876478 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.001 local terms energy: -151.572822 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -560.391662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735350 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.001 local terms energy: -145.340150 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -562.342080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483364 (E_RNA) where: Base-Base interactions energy: -412.235 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.430 local terms energy: -149.818633 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -47.851 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: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -512.123737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.123737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.672541 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -142.469 Base-Backbone interact. energy: 6.171 local terms energy: -132.447583 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -36.881 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -494.058615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.058615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165266 (E_RNA) where: Base-Base interactions energy: -368.554 where: short stacking energy: -137.021 Base-Backbone interact. energy: -2.299 local terms energy: -127.312328 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -600.332499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.557292 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.001 local terms energy: -160.784489 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -611.875788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.875788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.039937 (E_RNA) where: Base-Base interactions energy: -445.981 where: short stacking energy: -176.452 Base-Backbone interact. energy: -0.290 local terms energy: -165.768955 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.863 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -594.355648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591291 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.002 local terms energy: -152.958790 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -50.011 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -586.765366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933185 (E_RNA) where: Base-Base interactions energy: -432.956 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.002 local terms energy: -153.975724 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -575.063281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225152 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.001 local terms energy: -146.440562 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -569.366230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.366230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.684158 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.003 local terms energy: -151.393512 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -569.458280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635601 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.012 local terms energy: -138.834773 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -48.593 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -554.886852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149678 (E_RNA) where: Base-Base interactions energy: -411.250 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.003 local terms energy: -143.896560 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -514.435381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.435381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.965318 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -140.436 Base-Backbone interact. energy: -0.610 local terms energy: -128.131833 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -508.204495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.204495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.628135 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.146 local terms energy: -125.967201 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -38.063 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: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -606.331116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.600659 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.000 local terms energy: -171.658103 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -604.551907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.551907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720397 (E_RNA) where: Base-Base interactions energy: -439.488 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.001 local terms energy: -165.231969 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -599.435003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107355 (E_RNA) where: Base-Base interactions energy: -437.806 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.003 local terms energy: -162.298322 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.804 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -583.902098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.902098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.348273 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.001 local terms energy: -156.056401 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -586.166224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219618 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.002 local terms energy: -158.865473 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -47.603 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: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -565.302354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.642471 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.013 local terms energy: -143.071704 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -563.661500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.661500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256477 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.023 local terms energy: -139.623788 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -557.589859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877941 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.001 local terms energy: -142.264830 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -522.988646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.449639 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -141.673 Base-Backbone interact. energy: 2.586 local terms energy: -141.326907 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -39.375 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -525.074472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.074472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.570510 (E_RNA) where: Base-Base interactions energy: -392.490 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.872 local terms energy: -132.208567 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -41.503 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: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.686939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.686939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.867591 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.246 local terms energy: -169.121876 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.134 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -602.550061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.550061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.594378 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.289 local terms energy: -159.038340 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -593.452862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.597413 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.002 local terms energy: -160.353116 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.026 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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -582.933606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231333 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.002 local terms energy: -155.096543 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -576.553107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966531 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.208 local terms energy: -154.893842 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -575.126379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458785 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.011 local terms energy: -152.120544 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -565.092215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.092215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353419 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.239 local terms energy: -146.595736 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -543.602152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.602152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.154615 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.165 local terms energy: -139.365570 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -44.865 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: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -501.149522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.149522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.679249 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -133.961 Base-Backbone interact. energy: 3.870 local terms energy: -141.250894 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -505.574659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.574659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.930505 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -136.184 Base-Backbone interact. energy: 2.237 local terms energy: -125.432706 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -613.245725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.245725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.318468 (E_RNA) where: Base-Base interactions energy: -454.656 where: short stacking energy: -178.985 Base-Backbone interact. energy: -0.006 local terms energy: -158.655865 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -602.094814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.094814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389396 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.019 local terms energy: -159.279662 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.679711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978103 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.001 local terms energy: -159.792875 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -47.515 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: 207 Temperature: 1.050000 Total energy: -575.479503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803755 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.002 local terms energy: -147.070843 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.537 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -568.461917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.704204 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.009 local terms energy: -137.799113 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -571.433272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.740937 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.043 local terms energy: -139.149088 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -565.932866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382668 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.046 local terms energy: -148.384637 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -552.232392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133440 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.003 local terms energy: -150.281974 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -522.247160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.247160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.616117 (E_RNA) where: Base-Base interactions energy: -392.902 where: short stacking energy: -145.218 Base-Backbone interact. energy: -1.953 local terms energy: -128.760977 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 1.369 (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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -492.392270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.300924 (E_RNA) where: Base-Base interactions energy: -380.108 where: short stacking energy: -140.056 Base-Backbone interact. energy: 1.639 local terms energy: -114.832470 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -615.247373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.247373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.452138 (E_RNA) where: Base-Base interactions energy: -448.409 where: short stacking energy: -175.991 Base-Backbone interact. energy: -0.006 local terms energy: -167.037336 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.897954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145585 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.001 local terms energy: -164.217777 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -586.158017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544752 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.241 local terms energy: -153.904653 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.624 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -587.678275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.219031 (E_RNA) where: Base-Base interactions energy: -435.645 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.002 local terms energy: -152.571877 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -572.187197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.187197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.465046 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.156 local terms energy: -152.479460 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.888 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -565.916427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.916427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114185 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.004 local terms energy: -153.726081 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -562.206627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.206627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526849 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.007 local terms energy: -147.354134 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -561.434832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653828 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.001 local terms energy: -137.417741 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -510.333600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.653041 (E_RNA) where: Base-Base interactions energy: -382.408 where: short stacking energy: -136.217 Base-Backbone interact. energy: -1.174 local terms energy: -127.071586 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -40.066 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -500.888215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.720573 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -144.180 Base-Backbone interact. energy: 3.311 local terms energy: -120.536771 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -608.000568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330849 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -169.423 Base-Backbone interact. energy: 0.088 local terms energy: -166.439457 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -605.478723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.064275 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -166.605152 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -592.539831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.539831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841768 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.014 local terms energy: -154.487233 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -584.101646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.458743 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.002 local terms energy: -154.716795 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.003 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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -589.772604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047383 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.004 local terms energy: -156.001867 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -590.994563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.079327 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.001 local terms energy: -156.251492 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -582.242343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795687 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -165.569 Base-Backbone interact. energy: 0.236 local terms energy: -152.700145 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -561.157111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932613 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.132 local terms energy: -142.705731 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -505.086429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.086429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.711532 (E_RNA) where: Base-Base interactions energy: -389.431 where: short stacking energy: -151.807 Base-Backbone interact. energy: 0.714 local terms energy: -116.994864 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -39.579 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -469.514279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.514279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.977654 (E_RNA) where: Base-Base interactions energy: -343.679 where: short stacking energy: -122.374 Base-Backbone interact. energy: -0.082 local terms energy: -128.216452 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -613.926851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.926851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.195600 (E_RNA) where: Base-Base interactions energy: -448.337 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.041 local terms energy: -165.817221 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -604.420762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.420762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.526662 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.000 local terms energy: -169.419318 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.646 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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -587.190375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810925 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.004 local terms energy: -163.302977 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -593.381659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.381659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660983 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.122 local terms energy: -159.413861 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -52.109 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -584.787719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329784 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.002 local terms energy: -156.165884 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.627 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -582.705211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902401 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.004 local terms energy: -151.512263 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -574.659098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.659098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712847 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.302 local terms energy: -146.332332 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -569.374226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.433723 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -163.533 Base-Backbone interact. energy: 0.469 local terms energy: -140.931407 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -49.035 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -510.973000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.973000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.464594 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -144.429 Base-Backbone interact. energy: 1.038 local terms energy: -130.450192 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -483.223104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.742420 (E_RNA) where: Base-Base interactions energy: -367.015 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.064 local terms energy: -119.663732 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -612.905882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.905882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.279580 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.004 local terms energy: -170.268908 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -51.743 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: 211 Temperature: 0.950000 Total energy: -605.735888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.735888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.129461 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.000 local terms energy: -167.363348 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -51.461 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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -594.582187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926307 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.042 local terms energy: -156.354566 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.874 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -596.042932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.042932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124442 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -163.682 Base-Backbone interact. energy: 0.251 local terms energy: -161.096894 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -580.717518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747429 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.002 local terms energy: -150.719141 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -578.762530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.762530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187313 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.170 local terms energy: -157.152172 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -578.173138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396419 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.002 local terms energy: -160.438709 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -520.801184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.417547 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.909 local terms energy: -139.315477 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -562.076500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.366300 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.001 local terms energy: -148.347755 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -459.086215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.086215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.097002 (E_RNA) where: Base-Base interactions energy: -330.364 where: short stacking energy: -126.846 Base-Backbone interact. energy: 1.083 local terms energy: -134.815619 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -616.415950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.415950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.594928 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -175.878 Base-Backbone interact. energy: -0.001 local terms energy: -170.662492 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.120 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: 212 Temperature: 0.950000 Total energy: -610.599925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.599925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.796459 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.124 local terms energy: -167.088245 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -596.279275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.644394 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.123 local terms energy: -160.088672 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -48.429 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -600.436757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.436757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588292 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.006 local terms energy: -158.718138 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -579.599084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.599084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.861096 (E_RNA) where: Base-Base interactions energy: -437.724 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -142.136415 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -586.310015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.310015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556184 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.044 local terms energy: -151.918632 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -571.140164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.030994 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.008 local terms energy: -148.306926 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -517.507377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.507377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819400 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -141.316 Base-Backbone interact. energy: 0.993 local terms energy: -131.902004 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -564.291374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999237 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.001 local terms energy: -146.487349 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -49.507 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -485.162163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.162163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.878799 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.358 local terms energy: -135.001002 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -608.507603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.978045 (E_RNA) where: Base-Base interactions energy: -446.575 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.000 local terms energy: -162.402893 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -47.917 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -606.320399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.611179 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.000 local terms energy: -165.248039 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -603.012699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.012699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.229100 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.001 local terms energy: -164.195624 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -597.003092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.003092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274885 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.002 local terms energy: -167.990694 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -573.497842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.738444 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.496 local terms energy: -138.719481 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -578.488463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678176 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.001 local terms energy: -146.417227 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -573.778648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.036524 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.156 local terms energy: -161.492022 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -551.590683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.590683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.862089 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.125 local terms energy: -131.111431 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -47.080 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: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -512.891522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.891522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.050651 (E_RNA) where: Base-Base interactions energy: -375.827 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.302 local terms energy: -137.921871 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 1.159 (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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -522.013607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.013607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.523307 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.005 local terms energy: -134.852498 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.044989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292861 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.279 local terms energy: -165.588915 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -605.382048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.382048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504116 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.001 local terms energy: -161.523570 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -600.414593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.414593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.659635 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.002 local terms energy: -162.556205 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -51.433 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -593.276562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.526536 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.001 local terms energy: -162.738487 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -583.549653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.549653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815154 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.003 local terms energy: -156.442461 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.424 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: 214 Temperature: 1.150000 Total energy: -549.550729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.771442 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.005 local terms energy: -135.586403 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -45.994 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: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -556.263433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.263433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.454712 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.003 local terms energy: -141.270351 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -570.538803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.538803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757328 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.001 local terms energy: -152.416839 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -550.854439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.854439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606172 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.296 local terms energy: -142.781976 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -491.931288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.931288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.549371 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -140.018 Base-Backbone interact. energy: 8.947 local terms energy: -125.391947 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -612.753480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.753480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.903114 (E_RNA) where: Base-Base interactions energy: -452.061 where: short stacking energy: -176.106 Base-Backbone interact. energy: -0.124 local terms energy: -160.719051 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -605.294910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.294910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.518574 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.123 local terms energy: -169.053345 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -589.395939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.395939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.585399 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.003 local terms energy: -155.352480 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -599.284061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417276 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.041 local terms energy: -159.806158 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -580.095544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.095544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.584619 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.010 local terms energy: -153.507336 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -47.861 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -547.859108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.859108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391151 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.039 local terms energy: -133.984347 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -560.938944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.938944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309289 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.001 local terms energy: -151.700214 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -46.546 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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -562.362516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895303 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.241 local terms energy: -152.228044 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -557.078839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.514070 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.055 local terms energy: -150.115476 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -49.267 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -485.920685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.920685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.802368 (E_RNA) where: Base-Base interactions energy: -373.484 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.205 local terms energy: -113.112679 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -615.479106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.479106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.766119 (E_RNA) where: Base-Base interactions energy: -449.932 where: short stacking energy: -175.782 Base-Backbone interact. energy: -0.001 local terms energy: -165.833275 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -48.601 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -611.321840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.321840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.399247 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.003 local terms energy: -174.466955 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.699 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: 216 Temperature: 1.000000 Total energy: -605.154981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.299951 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.010 local terms energy: -169.768074 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -590.252343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.252343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387747 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.003 local terms energy: -153.712286 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -556.095273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.095273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197874 (E_RNA) where: Base-Base interactions energy: -413.245 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.284 local terms energy: -144.900295 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -585.229494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841115 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.297 local terms energy: -157.592496 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.805 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: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -572.099665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.099665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355916 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.243 local terms energy: -148.984439 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -555.768624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245751 (E_RNA) where: Base-Base interactions energy: -427.891 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.001 local terms energy: -128.353731 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -559.904459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621091 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.001 local terms energy: -148.225441 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -47.567 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -480.719074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.719074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.262684 (E_RNA) where: Base-Base interactions energy: -356.810 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.370 local terms energy: -125.082356 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -615.230032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.230032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.538476 (E_RNA) where: Base-Base interactions energy: -452.010 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.000 local terms energy: -163.527905 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -604.781058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.781058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894879 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.001 local terms energy: -162.248402 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.341645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572496 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.002 local terms energy: -161.962279 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.860 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -584.807755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980134 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.280 local terms energy: -149.850162 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -553.349997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.479369 (E_RNA) where: Base-Base interactions energy: -403.306 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.123 local terms energy: -150.688685 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -577.965531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390391 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.007 local terms energy: -153.027795 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -562.471706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.471706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849962 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.000 local terms energy: -142.504598 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -561.320228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.320228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559272 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.162 local terms energy: -146.397597 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -47.549 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -562.917825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.917825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.053038 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.615 local terms energy: -143.057372 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -49.759 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -503.056348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.833537 (E_RNA) where: Base-Base interactions energy: -371.599 where: short stacking energy: -136.883 Base-Backbone interact. energy: 0.378 local terms energy: -134.612031 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.401846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.401846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962033 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.003 local terms energy: -164.418485 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -597.593857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737941 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.002 local terms energy: -157.775360 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -603.402374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.402374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.505738 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.003 local terms energy: -168.001043 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -587.821806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064473 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.001 local terms energy: -158.810143 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -584.098033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.098033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443726 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.044 local terms energy: -149.123577 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -555.166296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301012 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.004 local terms energy: -132.085536 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -576.238719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.238719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791610 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.239 local terms energy: -150.426934 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -555.229634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462585 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.156 local terms energy: -144.983953 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -47.125 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -558.818803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.116450 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.001 local terms energy: -143.787093 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -501.013711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.013711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.062294 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -136.550 Base-Backbone interact. energy: -1.195 local terms energy: -134.611997 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.158054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.158054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409809 (E_RNA) where: Base-Base interactions energy: -446.910 where: short stacking energy: -177.934 Base-Backbone interact. energy: -0.000 local terms energy: -164.286980 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -600.726326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898252 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.004 local terms energy: -166.299568 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -605.304004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628350 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.241 local terms energy: -165.487166 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -592.155652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.359734 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.006 local terms energy: -154.197641 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -574.861143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198354 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.003 local terms energy: -156.844959 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -571.529266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.529266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921335 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.001 local terms energy: -146.780504 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -561.133742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188312 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.017 local terms energy: -133.702933 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -551.486531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.486531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.832140 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -152.701 Base-Backbone interact. energy: -0.019 local terms energy: -143.623256 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -561.369170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718349 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.010 local terms energy: -141.406994 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -501.122985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.122985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.432613 (E_RNA) where: Base-Base interactions energy: -376.824 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.375 local terms energy: -126.234040 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -604.515890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.515890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.626943 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.003 local terms energy: -168.468877 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -52.536 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -604.639358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.639358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777594 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.001 local terms energy: -166.903690 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.392124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643827 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.000 local terms energy: -158.991522 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -595.830104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.830104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.094493 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.004 local terms energy: -155.693171 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -576.284511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682042 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.002 local terms energy: -153.716855 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -586.806886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.806886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959596 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.001 local terms energy: -154.091572 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -570.898520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.898520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.016701 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.004 local terms energy: -145.483715 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -544.483600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.483600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.584031 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.020 local terms energy: -132.029593 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -552.825170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.825170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.103575 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.002 local terms energy: -128.055779 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -47.156 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -482.715612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.715612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.399340 (E_RNA) where: Base-Base interactions energy: -359.703 where: short stacking energy: -131.120 Base-Backbone interact. energy: 1.436 local terms energy: -125.132199 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -39.516 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: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.501507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.737095 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.008 local terms energy: -166.414942 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -606.688469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.688469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.042417 (E_RNA) where: Base-Base interactions energy: -448.053 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.042 local terms energy: -158.947283 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -593.260897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.260897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395826 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.002 local terms energy: -159.395876 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.135 (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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -597.554903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.763904 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.035 local terms energy: -156.795209 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -586.610279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.699517 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.001 local terms energy: -152.904474 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -580.291815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512898 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.003 local terms energy: -149.187231 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -51.581 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: 221 Temperature: 1.200000 Total energy: -573.862914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.862914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160635 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.009 local terms energy: -160.503712 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -569.777823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.777823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962211 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.413 local terms energy: -152.384212 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.246 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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -539.544542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.544542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183260 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.002 local terms energy: -150.731744 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -495.418180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.418180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.393718 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.854 local terms energy: -124.655895 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -604.957638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.957638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376792 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.001 local terms energy: -162.064780 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.911 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: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -602.187103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.187103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449288 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.004 local terms energy: -163.312385 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -51.174 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: 222 Temperature: 1.000000 Total energy: -596.935932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989429 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.158 local terms energy: -158.702257 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -48.494 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -596.012026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396929 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.001 local terms energy: -153.319590 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -581.434321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662116 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.013 local terms energy: -150.325448 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.049 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -571.067571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.067571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340377 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.001 local terms energy: -150.532367 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.718 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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -566.607946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812503 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.360 local terms energy: -143.462375 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -575.041768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.041768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267340 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.041 local terms energy: -150.748851 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -543.358681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.724088 (E_RNA) where: Base-Base interactions energy: -413.796 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.009 local terms energy: -129.918942 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -479.400548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.400548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.776686 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -137.563 Base-Backbone interact. energy: -0.715 local terms energy: -113.173343 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -610.015815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.015815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.133537 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.001 local terms energy: -172.205515 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -50.504 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: 223 Temperature: 0.950000 Total energy: -604.339426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.339426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.942792 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.003 local terms energy: -169.843415 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -599.058558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207313 (E_RNA) where: Base-Base interactions energy: -437.774 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.005 local terms energy: -161.428838 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.561 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -585.078426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.209993 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.260 local terms energy: -152.568619 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -585.214117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360225 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.005 local terms energy: -160.246798 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -574.914772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027989 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.006 local terms energy: -146.492650 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -48.959 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -571.153545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.471615 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.003 local terms energy: -150.944479 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -549.416327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068418 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.631 local terms energy: -136.844501 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -564.259483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.920892 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.313 local terms energy: -151.780359 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -499.833329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.833329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.434983 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.140 local terms energy: -124.082568 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -615.157826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.157826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.377963 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.001 local terms energy: -171.480222 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -49.856 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: 224 Temperature: 0.950000 Total energy: -605.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.881860 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.000 local terms energy: -169.619566 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -52.094 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -595.351371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.351371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542179 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.001 local terms energy: -162.550192 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -583.517175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758143 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.007 local terms energy: -150.984040 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -51.402 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -580.721402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015839 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.004 local terms energy: -157.242530 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.515 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -573.418670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.418670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.886977 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.001 local terms energy: -148.267904 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -584.728794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857336 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.287 local terms energy: -157.629173 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.425 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: 224 Temperature: 1.250000 Total energy: -559.374682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.374682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742256 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.001 local terms energy: -147.415186 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -563.349955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.452290 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.001 local terms energy: -139.141459 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -502.111184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.111184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662373 (E_RNA) where: Base-Base interactions energy: -370.951 where: short stacking energy: -135.323 Base-Backbone interact. energy: 1.472 local terms energy: -133.183350 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -608.193320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422454 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.003 local terms energy: -161.171844 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.099 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -613.359725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.359725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481143 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.578 local terms energy: -169.253459 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.432 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -596.680940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027184 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.002 local terms energy: -152.161301 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -594.432123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.472623 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -169.700 Base-Backbone interact. energy: 0.330 local terms energy: -156.556211 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -575.669610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116527 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.002 local terms energy: -153.526274 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -583.657533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678586 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.000 local terms energy: -149.473568 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -567.289480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363688 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.043 local terms energy: -152.948633 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.650 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -566.555894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784388 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.015 local terms energy: -148.216591 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.965 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -554.078342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.078342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.637399 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.003 local terms energy: -129.335954 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -509.273844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.273844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.183025 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -145.157 Base-Backbone interact. energy: 2.008 local terms energy: -128.472719 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -614.158110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.158110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.362665 (E_RNA) where: Base-Base interactions energy: -445.703 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.001 local terms energy: -168.659530 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.089 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -601.002026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.002026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243289 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.001 local terms energy: -155.173832 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.602 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -603.473253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799762 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.001 local terms energy: -165.957125 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -590.186333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332468 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.002 local terms energy: -156.260054 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -584.382312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.720687 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.001 local terms energy: -158.281721 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -567.687827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887161 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.001 local terms energy: -136.272509 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -580.371058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.566135 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.003 local terms energy: -154.803039 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -50.306 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -560.252398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.545878 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.583 local terms energy: -142.080171 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -550.712009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340436 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.004 local terms energy: -144.014710 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -498.378850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.378850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.812720 (E_RNA) where: Base-Base interactions energy: -372.620 where: short stacking energy: -134.003 Base-Backbone interact. energy: -1.478 local terms energy: -126.714942 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -611.554286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.554286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936843 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.001 local terms energy: -168.818962 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -610.954656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.399763 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.588 local terms energy: -168.138917 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -52.653 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -588.420383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.420383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161387 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.002 local terms energy: -149.948844 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -590.401281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848659 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.041 local terms energy: -149.530360 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -578.487439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.487439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842041 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.001 local terms energy: -149.092470 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -579.045793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.045793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294611 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.003 local terms energy: -153.703340 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -559.185297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.574811 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.261 local terms energy: -142.602330 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -562.939627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.433783 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.000 local terms energy: -150.177575 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -545.095086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.095086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344499 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.004 local terms energy: -130.963938 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -47.621 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -497.506231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.506231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.458449 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -135.330 Base-Backbone interact. energy: 0.079 local terms energy: -120.918855 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -615.122287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.122287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.211631 (E_RNA) where: Base-Base interactions energy: -452.035 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.041 local terms energy: -163.135587 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -608.867300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.002429 (E_RNA) where: Base-Base interactions energy: -449.451 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.043 local terms energy: -159.509117 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -49.528 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: 228 Temperature: 1.000000 Total energy: -600.386297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.386297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600099 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.289 local terms energy: -172.282139 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -593.028095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.124103 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.046 local terms energy: -151.447511 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.284 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -587.967379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.967379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.253830 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -168.720 Base-Backbone interact. energy: 0.094 local terms energy: -151.895089 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -569.910868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599685 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -159.184 Base-Backbone interact. energy: 2.052 local terms energy: -157.045961 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -573.920649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183623 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.082 local terms energy: -145.406362 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -558.981910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.981910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.396260 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.001 local terms energy: -138.872730 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -540.007434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.007434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484949 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.243 local terms energy: -130.066258 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -484.840654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.840654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.780735 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -124.997 Base-Backbone interact. energy: -1.345 local terms energy: -123.843524 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -615.800677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.800677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.073706 (E_RNA) where: Base-Base interactions energy: -449.927 where: short stacking energy: -178.120 Base-Backbone interact. energy: -0.001 local terms energy: -166.145904 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -611.979419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.979419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.030232 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.001 local terms energy: -166.150156 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -52.397 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: 229 Temperature: 1.000000 Total energy: -592.422018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665451 (E_RNA) where: Base-Base interactions energy: -431.290 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.006 local terms energy: -161.612733 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -596.478671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637888 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.001 local terms energy: -161.876922 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -576.540855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780453 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.280 local terms energy: -150.170730 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -50.414 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -571.960463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165297 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.002 local terms energy: -149.507057 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -560.277618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.277618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395480 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.002 local terms energy: -142.758492 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -558.252279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.252279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500265 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.003 local terms energy: -148.448709 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -541.520732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353414 (E_RNA) where: Base-Base interactions energy: -416.099 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.003 local terms energy: -126.251003 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -504.134590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.134590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.478688 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -143.800 Base-Backbone interact. energy: -1.610 local terms energy: -116.196698 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 1.344 (S_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: 230 Temperature: 0.900000 Total energy: -607.105589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.305776 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.004 local terms energy: -163.073355 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -610.098692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.098692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.579070 (E_RNA) where: Base-Base interactions energy: -447.641 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.001 local terms energy: -162.937715 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -595.230732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629038 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.000 local terms energy: -155.711062 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.992 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -597.289572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570901 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.413 local terms energy: -164.445513 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -577.644560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.644560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.929288 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.019 local terms energy: -144.587547 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -49.789 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -570.485482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895391 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.156 local terms energy: -153.568462 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -571.937474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.937474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163966 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.003 local terms energy: -150.648678 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -558.867254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.867254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.196742 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.004 local terms energy: -144.399500 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -536.741486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.741486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.404140 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.019 local terms energy: -141.121709 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -45.791 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -492.322867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.322867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.284966 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.267 local terms energy: -122.018245 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -609.834459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.834459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.949872 (E_RNA) where: Base-Base interactions energy: -445.229 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.004 local terms energy: -164.716614 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -49.472 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -614.265984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.265984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.527240 (E_RNA) where: Base-Base interactions energy: -450.471 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.000 local terms energy: -164.056186 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -606.072410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.072410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.134102 (E_RNA) where: Base-Base interactions energy: -446.470 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.000 local terms energy: -159.663687 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -52.495 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -596.443534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108054 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.001 local terms energy: -160.744085 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.110 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -582.623497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755309 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.016 local terms energy: -157.051148 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.272 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -584.379824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049322 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.000 local terms energy: -154.931348 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -555.974955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.974955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.177765 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.173 local terms energy: -135.332011 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -46.843 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -570.129829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418839 (E_RNA) where: Base-Base interactions energy: -414.717 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.000 local terms energy: -155.701544 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -553.848866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.190366 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.004 local terms energy: -140.569701 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -479.250754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.425476 (E_RNA) where: Base-Base interactions energy: -361.953 where: short stacking energy: -133.675 Base-Backbone interact. energy: 0.651 local terms energy: -120.123991 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -608.461617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.461617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.737302 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.001 local terms energy: -173.406035 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -611.890649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.013412 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.001 local terms energy: -167.909319 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -50.951 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -592.135262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.135262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461630 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.284 local terms energy: -154.226674 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -50.005 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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -596.257677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528624 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.239 local terms energy: -158.075821 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -582.583036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.583036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.857630 (E_RNA) where: Base-Base interactions energy: -429.763 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.011 local terms energy: -153.083212 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.630 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -564.896210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.896210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.453991 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.043 local terms energy: -142.695115 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -565.096461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307378 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.001 local terms energy: -150.818091 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.762 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: 232 Temperature: 1.250000 Total energy: -564.839818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063098 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.128 local terms energy: -143.507714 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -553.203625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317454 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.008 local terms energy: -140.876571 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -478.309028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.309028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.498486 (E_RNA) where: Base-Base interactions energy: -365.490 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.752 local terms energy: -115.255929 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -619.338497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.338497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.576787 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.165 local terms energy: -176.872507 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -52.664 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -606.596752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.596752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.974701 (E_RNA) where: Base-Base interactions energy: -443.463 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.000 local terms energy: -163.511475 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -597.488040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.488040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.632107 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.158 local terms energy: -165.832484 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -595.313440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.663515 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.740 local terms energy: -162.543282 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -48.858 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -577.864764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.084876 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.001 local terms energy: -151.452228 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.060 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -580.048287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945849 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.035 local terms energy: -150.999584 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -554.547894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796618 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.002 local terms energy: -136.678564 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -543.820587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.820587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.251476 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.004 local terms energy: -138.692533 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -549.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601829 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.007 local terms energy: -131.834160 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -488.881471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.881471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.785091 (E_RNA) where: Base-Base interactions energy: -361.587 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.544 local terms energy: -128.654351 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -618.302954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.302954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.390296 (E_RNA) where: Base-Base interactions energy: -449.407 where: short stacking energy: -174.770 Base-Backbone interact. energy: -0.001 local terms energy: -168.982448 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.875 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -603.318558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.444973 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.000 local terms energy: -164.630638 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -52.676 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -598.051280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.051280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512526 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.000 local terms energy: -163.762425 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -589.373936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.840729 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.125 local terms energy: -157.901691 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.803 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -576.162727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532559 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.240 local terms energy: -155.563609 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.675 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -589.384942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481609 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.000 local terms energy: -160.854563 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -557.232985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.232985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733128 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.002 local terms energy: -137.133137 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -45.101 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -559.161799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.446089 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.580 local terms energy: -138.125713 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -572.268187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.268187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421709 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.043 local terms energy: -145.578163 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -472.670360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.670360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.381229 (E_RNA) where: Base-Base interactions energy: -366.133 where: short stacking energy: -134.575 Base-Backbone interact. energy: 1.242 local terms energy: -112.490232 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -616.923632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.923632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.052977 (E_RNA) where: Base-Base interactions energy: -447.762 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.000 local terms energy: -169.290701 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.889 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -611.024844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.024844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.400895 (E_RNA) where: Base-Base interactions energy: -447.379 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.000 local terms energy: -164.021867 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.030 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -604.000995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.000995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.289620 (E_RNA) where: Base-Base interactions energy: -443.554 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.002 local terms energy: -160.733551 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -593.439592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.810785 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.001 local terms energy: -159.145790 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.172 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: 235 Temperature: 1.100000 Total energy: -585.606527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824854 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.005 local terms energy: -154.027818 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.380 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -589.032676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.032676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593478 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.575 local terms energy: -160.042219 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -572.387716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.747180 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.004 local terms energy: -140.783356 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -563.764886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.764886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.117025 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.001 local terms energy: -150.531944 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -46.812 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: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -546.828761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.828761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.758719 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.005 local terms energy: -139.749136 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -496.073268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.073268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.682977 (E_RNA) where: Base-Base interactions energy: -365.960 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.355 local terms energy: -131.368869 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 1.610 (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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -612.307922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.307922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.371953 (E_RNA) where: Base-Base interactions energy: -446.389 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.097 local terms energy: -165.885603 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -595.801662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.801662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379948 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.004 local terms energy: -159.188580 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.108 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -591.800482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013469 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.304 local terms energy: -157.737657 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -594.668685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182401 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.001 local terms energy: -157.615144 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -592.987831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.987831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330188 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.001 local terms energy: -157.625194 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -569.719782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.719782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.217724 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.045 local terms energy: -157.398961 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -565.052469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304186 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.004 local terms energy: -146.721397 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -557.157422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.157422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.575663 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.065 local terms energy: -148.139352 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -552.163000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.163000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596777 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.002 local terms energy: -146.006071 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -483.794928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.794928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452868 (E_RNA) where: Base-Base interactions energy: -359.697 where: short stacking energy: -134.623 Base-Backbone interact. energy: -0.522 local terms energy: -124.234636 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -35.005 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -606.920910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.920910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122811 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -176.055 Base-Backbone interact. energy: -0.003 local terms energy: -159.515761 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -605.335102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.335102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528404 (E_RNA) where: Base-Base interactions energy: -446.458 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.001 local terms energy: -159.069524 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -596.896860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.024589 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.001 local terms energy: -157.844378 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.691 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: 237 Temperature: 1.050000 Total energy: -597.550224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143797 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.240 local terms energy: -157.929788 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -53.065 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -600.140086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.140086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414227 (E_RNA) where: Base-Base interactions energy: -449.493 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.000 local terms energy: -150.920633 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -574.795000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.114409 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.033 local terms energy: -144.641390 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -47.429 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: 237 Temperature: 1.200000 Total energy: -563.939760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110559 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.012 local terms energy: -147.058588 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -563.748937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984919 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.002 local terms energy: -142.241302 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -549.877964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.877964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.163465 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.002 local terms energy: -130.739840 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -489.006389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.006389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.849055 (E_RNA) where: Base-Base interactions energy: -367.885 where: short stacking energy: -143.766 Base-Backbone interact. energy: 1.219 local terms energy: -125.183388 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 2.843 (S_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: -612.530450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.530450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.837825 (E_RNA) where: Base-Base interactions energy: -447.872 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.045 local terms energy: -164.920724 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -51.930 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -601.476918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503337 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.041 local terms energy: -159.913125 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -599.216157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.497122 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.000 local terms energy: -163.384276 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -51.201 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -591.109367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.109367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671442 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.239 local terms energy: -157.645625 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -579.383162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.666247 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -148.476068 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -585.973598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.973598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424239 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.003 local terms energy: -160.596994 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.561 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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -559.901863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.053290 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.003 local terms energy: -142.085297 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -553.807917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182909 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.003 local terms energy: -135.470223 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -506.253439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.177022 (E_RNA) where: Base-Base interactions energy: -380.659 where: short stacking energy: -141.377 Base-Backbone interact. energy: 2.704 local terms energy: -130.221868 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -551.711588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011218 (E_RNA) where: Base-Base interactions energy: -414.416 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.003 local terms energy: -137.591601 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -46.914 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -606.987712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.987712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091763 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.007 local terms energy: -160.356245 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -51.496 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -604.795462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961236 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.003 local terms energy: -164.107128 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -49.775 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: 239 Temperature: 1.000000 Total energy: -602.798781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931931 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -161.596172 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -579.246768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.246768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431740 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.001 local terms energy: -145.491253 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.270 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: 239 Temperature: 1.100000 Total energy: -583.736687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963345 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.002 local terms energy: -150.282495 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -52.271 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: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -581.608347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930792 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.241 local terms energy: -158.452059 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -578.224120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.224120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.524138 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -163.207 Base-Backbone interact. energy: 0.374 local terms energy: -148.895267 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -567.091729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.646195 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.001 local terms energy: -145.254339 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -512.579076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.869690 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -140.365 Base-Backbone interact. energy: 6.775 local terms energy: -132.352615 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -544.050603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.050603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625212 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.001 local terms energy: -131.404819 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -609.635442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.635442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036686 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.002 local terms energy: -166.513408 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.135886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395977 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.157 local terms energy: -164.511740 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.772 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: 240 Temperature: 1.000000 Total energy: -589.878267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.878267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.998156 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.003 local terms energy: -164.489600 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -584.767521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.767521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237582 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.005 local terms energy: -151.516250 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -586.809366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074971 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.045 local terms energy: -157.165406 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -587.697100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746142 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.001 local terms energy: -146.852896 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -573.726595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.726595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098234 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.001 local terms energy: -155.576424 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -569.638670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411308 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -139.811601 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -49.059 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -546.040503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.040503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654068 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.003 local terms energy: -136.131984 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -44.931 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -496.159216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.424823 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -140.686 Base-Backbone interact. energy: 0.436 local terms energy: -110.037395 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -608.697422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.697422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.897511 (E_RNA) where: Base-Base interactions energy: -447.601 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.006 local terms energy: -161.291129 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -593.188894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315770 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.077 local terms energy: -148.826719 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.381 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -602.997263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347391 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.001 local terms energy: -166.803108 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.661 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -598.655796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.655796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901500 (E_RNA) where: Base-Base interactions energy: -436.431 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.042 local terms energy: -164.425367 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -577.488542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784160 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.239 local terms energy: -154.480379 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -571.338986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.338986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664079 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.001 local terms energy: -148.021330 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -585.417224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531790 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.002 local terms energy: -154.657773 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -578.204122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.204122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.683129 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.001 local terms energy: -148.883334 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -50.089 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: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -562.215770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.215770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613033 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.001 local terms energy: -146.181793 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -502.476980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.476980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.428180 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -135.385 Base-Backbone interact. energy: 1.325 local terms energy: -128.121638 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -606.543446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.543446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.840555 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.001 local terms energy: -167.707941 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -604.065602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.065602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.224860 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.001 local terms energy: -163.935472 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -603.390148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.444821 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.042 local terms energy: -157.760900 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -585.895807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129750 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -165.219 Base-Backbone interact. energy: 1.894 local terms energy: -160.100306 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -577.408409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648251 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.000 local terms energy: -150.189195 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.949 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: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -570.228760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.228760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261088 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.003 local terms energy: -151.797614 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -47.947 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -579.310263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.310263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709809 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.001 local terms energy: -151.221927 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -49.067 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -571.432615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.432615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.879500 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.001 local terms energy: -147.172306 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -571.142499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.142499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.509215 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.487 local terms energy: -143.067062 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -46.738 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -496.266241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.266241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.426344 (E_RNA) where: Base-Base interactions energy: -375.127 where: short stacking energy: -130.329 Base-Backbone interact. energy: 0.691 local terms energy: -121.989817 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -36.878 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.477201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.477201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.577877 (E_RNA) where: Base-Base interactions energy: -441.650 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.001 local terms energy: -169.926136 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.450672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579636 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.001 local terms energy: -162.678405 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -606.447995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.447995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647914 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.003 local terms energy: -166.619390 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -584.487810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563590 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.005 local terms energy: -151.824325 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -48.001 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -585.569812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.569812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723892 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -163.791 Base-Backbone interact. energy: 0.386 local terms energy: -156.176923 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -579.516410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.913955 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.028 local terms energy: -148.685170 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.786 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -574.157265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.157265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486076 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.034 local terms energy: -153.572329 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -564.468998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.468998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979807 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.005 local terms energy: -143.660970 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.103 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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -564.673710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.029060 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.002 local terms energy: -147.552626 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -498.214914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.214914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.899647 (E_RNA) where: Base-Base interactions energy: -381.290 where: short stacking energy: -135.126 Base-Backbone interact. energy: 0.586 local terms energy: -118.196569 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -608.475983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.588156 (E_RNA) where: Base-Base interactions energy: -446.875 where: short stacking energy: -174.882 Base-Backbone interact. energy: -0.166 local terms energy: -163.672004 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -603.542151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753932 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.002 local terms energy: -161.070381 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -591.259878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592925 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.007 local terms energy: -157.818449 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -592.727100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982210 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.001 local terms energy: -153.904615 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -586.410784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.762959 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.002 local terms energy: -159.817374 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -575.682305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848849 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.212 local terms energy: -151.131176 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -576.293541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684553 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.002 local terms energy: -157.207861 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -570.760318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.760318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348645 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.000 local terms energy: -153.323285 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -566.225212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.225212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577899 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.006 local terms energy: -144.049457 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -49.074 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -502.325451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.325451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.774924 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -123.340 Base-Backbone interact. energy: 2.689 local terms energy: -143.612781 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -39.624 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -603.875605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.875605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173146 (E_RNA) where: Base-Base interactions energy: -441.917 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.285 local terms energy: -162.473158 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -604.093230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.093230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173460 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.284 local terms energy: -160.381770 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -597.446622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.451119 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.005 local terms energy: -159.125067 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -598.703760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.944822 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.000 local terms energy: -160.943503 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -51.051 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: 245 Temperature: 1.100000 Total energy: -581.442871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.674456 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.049 local terms energy: -161.268144 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.454 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -587.474411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.474411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580275 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.001 local terms energy: -154.759550 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -568.736691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.736691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177895 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.008 local terms energy: -150.744417 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -47.449 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -556.460163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.460163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785223 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.417 local terms energy: -139.871748 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -555.813116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.813116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156231 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.002 local terms energy: -143.725860 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -497.020723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.020723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.720543 (E_RNA) where: Base-Base interactions energy: -376.574 where: short stacking energy: -137.343 Base-Backbone interact. energy: 0.651 local terms energy: -121.797435 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -610.163814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.163814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609302 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.002 local terms energy: -168.340187 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -596.583016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005006 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.000 local terms energy: -153.823145 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -604.138730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.138730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.630520 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.001 local terms energy: -162.352385 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -589.283734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476631 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.001 local terms energy: -159.287922 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.059724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452968 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.043 local terms energy: -155.119575 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.829 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: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -585.529079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960167 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.000 local terms energy: -148.988495 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -574.524753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.524753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739150 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.004 local terms energy: -152.593242 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -50.241 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: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -580.435773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.701973 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.009 local terms energy: -165.411348 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.704 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: 246 Temperature: 1.300000 Total energy: -558.610582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.209293 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.004 local terms energy: -136.312763 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -502.010345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.010345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.136221 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -142.056 Base-Backbone interact. energy: 0.855 local terms energy: -137.560050 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.126 (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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -610.827675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.891995 (E_RNA) where: Base-Base interactions energy: -445.557 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.002 local terms energy: -165.332618 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -608.553252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.553252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.836978 (E_RNA) where: Base-Base interactions energy: -440.042 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.041 local terms energy: -168.754515 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -51.506 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -587.875956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036662 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.000 local terms energy: -151.857963 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -588.192827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.456925 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.011 local terms energy: -154.309771 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -583.601421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042671 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.002 local terms energy: -147.080838 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -571.744592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865573 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.001 local terms energy: -145.485892 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -48.901 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -578.963403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.963403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.180244 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.003 local terms energy: -150.876499 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.252 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -565.438279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.438279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.680365 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.201 local terms energy: -153.963960 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -547.346424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.346424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796892 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.007 local terms energy: -143.465735 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -500.667649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.667649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.518604 (E_RNA) where: Base-Base interactions energy: -364.971 where: short stacking energy: -135.596 Base-Backbone interact. energy: -0.048 local terms energy: -136.500300 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -614.532784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.532784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.792855 (E_RNA) where: Base-Base interactions energy: -449.450 where: short stacking energy: -177.263 Base-Backbone interact. energy: -0.001 local terms energy: -165.701033 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -614.229722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.229722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.289859 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.088 local terms energy: -169.431352 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -595.939922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.222070 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.588 local terms energy: -155.680494 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -594.088488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.539871 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.001 local terms energy: -163.884245 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -588.089858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.863947 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.069270 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.238 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -585.314685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612018 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.042 local terms energy: -159.079503 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.639 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -572.530837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.530837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.268708 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.047 local terms energy: -146.603282 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -572.214831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.214831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356588 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.004 local terms energy: -155.145180 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -515.359675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259729 (E_RNA) where: Base-Base interactions energy: -383.263 where: short stacking energy: -144.059 Base-Backbone interact. energy: 0.330 local terms energy: -133.326748 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -38.152 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -562.420457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.747082 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.157 local terms energy: -145.333331 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -610.746723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.746723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946612 (E_RNA) where: Base-Base interactions energy: -448.445 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.001 local terms energy: -162.500903 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -51.213 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -604.658862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.658862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.748344 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.000 local terms energy: -164.306815 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.785 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.700952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.700952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.049055 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.002 local terms energy: -160.475383 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -588.733786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170875 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.001 local terms energy: -158.609199 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.777059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112844 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.001 local terms energy: -160.803157 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -577.198079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.957918 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.000 local terms energy: -157.055792 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -568.808513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.808513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202726 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.063 local terms energy: -152.988126 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.845 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: 249 Temperature: 1.250000 Total energy: -567.051418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.051418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351640 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.002 local terms energy: -149.309649 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -505.882621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.882621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.300993 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -141.472 Base-Backbone interact. energy: 6.430 local terms energy: -120.501050 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -561.563250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765376 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.450 local terms energy: -148.734384 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.641 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: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -610.111044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.111044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.642105 (E_RNA) where: Base-Base interactions energy: -447.765 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.001 local terms energy: -162.876018 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -605.937335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.937335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.131789 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.000 local terms energy: -166.165010 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -595.893814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.893814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043504 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.001 local terms energy: -164.484141 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -592.301203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.301203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571133 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.001 local terms energy: -155.639435 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -580.222370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.222370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.392733 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.239 local terms energy: -154.933480 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -576.461687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.926048 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.215 local terms energy: -156.270809 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -50.641 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -568.319454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706405 (E_RNA) where: Base-Base interactions energy: -421.474 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.023 local terms energy: -147.209231 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.692 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -569.947570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.947570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.279816 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.001 local terms energy: -139.443228 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -557.002555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209923 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.001 local terms energy: -146.428218 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -499.768097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.768097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.336884 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -133.849 Base-Backbone interact. energy: 4.693 local terms energy: -119.999241 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -37.457 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -608.024483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.024483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.351411 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.001 local terms energy: -167.108152 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -51.171 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -603.860998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.860998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909865 (E_RNA) where: Base-Base interactions energy: -445.824 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.001 local terms energy: -158.085505 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -602.150030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.150030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442524 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.000 local terms energy: -165.210491 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -52.039 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: 251 Temperature: 1.050000 Total energy: -595.388950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681315 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.001 local terms energy: -161.208564 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -581.330385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566317 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.042 local terms energy: -154.330553 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -574.332927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678609 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.002 local terms energy: -143.487517 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -580.273606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.273606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.421488 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.041 local terms energy: -155.873448 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.490 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: 251 Temperature: 1.250000 Total energy: -568.608647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.608647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699608 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.010 local terms energy: -140.950504 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -558.047238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.751225 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.290 local terms energy: -144.745956 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -490.513221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.513221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.146926 (E_RNA) where: Base-Base interactions energy: -375.886 where: short stacking energy: -134.198 Base-Backbone interact. energy: 1.880 local terms energy: -117.140985 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -33.596 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -612.458059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.458059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.641030 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.005 local terms energy: -173.365596 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -598.871808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950163 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.122 local terms energy: -159.499202 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -599.964589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.964589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346586 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.001 local terms energy: -167.564629 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.095 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: 252 Temperature: 1.050000 Total energy: -591.184929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326617 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.002 local terms energy: -162.271005 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -583.695238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.695238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.872540 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.003 local terms energy: -153.016649 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -578.871501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219897 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.005 local terms energy: -159.989614 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -574.889139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049765 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.001 local terms energy: -153.929955 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -562.388959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.006294 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.291 local terms energy: -146.271007 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -553.833799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359619 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.098 local terms energy: -136.753120 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -489.304923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.304923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809928 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -139.166 Base-Backbone interact. energy: 0.857 local terms energy: -131.248111 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 5.505 (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: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -608.295950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.622401 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.008 local terms energy: -169.928795 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -601.606071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768896 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.002 local terms energy: -166.337409 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -595.851071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.383409 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.002 local terms energy: -152.962533 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.329 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -598.767238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.767238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818713 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.001 local terms energy: -161.992893 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -574.193761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350795 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.009 local terms energy: -154.609769 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.559 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -573.350396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944440 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.004 local terms energy: -149.581494 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -51.496 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -571.172094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.172094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495121 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.006 local terms energy: -153.851493 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -568.758279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.758279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131714 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.575 local terms energy: -152.195949 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -562.518202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143192 (E_RNA) where: Base-Base interactions energy: -411.083 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.000 local terms energy: -152.060152 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.740 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -501.431401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.796712 (E_RNA) where: Base-Base interactions energy: -382.762 where: short stacking energy: -141.285 Base-Backbone interact. energy: 4.751 local terms energy: -124.785413 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -606.873746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.873746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.948191 (E_RNA) where: Base-Base interactions energy: -449.530 where: short stacking energy: -174.100 Base-Backbone interact. energy: -0.004 local terms energy: -157.414959 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -52.448 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -603.354720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.354720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.774251 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.013 local terms energy: -158.251278 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -603.269119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.269119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.309519 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.002 local terms energy: -168.391873 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -50.914 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -592.183059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.183059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418004 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.007 local terms energy: -164.094572 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -594.465895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678581 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.160 local terms energy: -155.178504 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -566.608963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776425 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.003 local terms energy: -142.409114 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -581.390224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630311 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.026 local terms energy: -158.865605 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -570.523017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.523017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902586 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.158 local terms energy: -146.160930 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -45.708 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -560.078566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.078566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462911 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.001 local terms energy: -140.099534 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -501.941229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355799 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.261 local terms energy: -133.473432 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -610.322507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.322507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.578166 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -174.161 Base-Backbone interact. energy: -0.001 local terms energy: -168.540826 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.274 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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -605.652580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.652580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.763458 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.000 local terms energy: -165.213799 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.637 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: 255 Temperature: 1.000000 Total energy: -614.726853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.726853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.038355 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.122 local terms energy: -168.920663 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.404 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -594.374570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470091 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.008 local terms energy: -153.914641 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.260 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: 255 Temperature: 1.100000 Total energy: -580.598214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.598214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917897 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.290 local terms energy: -154.274848 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.406 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -577.159650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280016 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.006 local terms energy: -157.132628 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -51.127 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -572.407034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684645 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.086 local terms energy: -155.513416 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -49.460 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: 255 Temperature: 1.250000 Total energy: -565.827889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.201714 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.042 local terms energy: -149.696486 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -546.748583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.748583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.049890 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.007 local terms energy: -130.430925 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -46.380 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -502.277201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.277201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.258148 (E_RNA) where: Base-Base interactions energy: -376.017 where: short stacking energy: -138.090 Base-Backbone interact. energy: 1.807 local terms energy: -129.048510 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -606.779057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.192044 (E_RNA) where: Base-Base interactions energy: -442.217 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.427 local terms energy: -164.547932 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.898 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: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -615.673768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.673768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.707933 (E_RNA) where: Base-Base interactions energy: -450.088 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.001 local terms energy: -165.619597 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -51.135 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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -595.022006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.022006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280913 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.004 local terms energy: -156.014373 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -52.577 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: 256 Temperature: 1.050000 Total energy: -593.082729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.082729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412743 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.001 local terms energy: -155.308339 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -52.383 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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -587.083552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371805 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.000 local terms energy: -151.741494 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.461 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -578.718041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032102 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.696 local terms energy: -156.765417 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -568.892775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163062 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.006 local terms energy: -147.729696 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -49.644 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -567.141289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.203114 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.010 local terms energy: -147.142746 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -508.078667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.078667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.686486 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -144.482 Base-Backbone interact. energy: 3.482 local terms energy: -122.285645 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -530.160619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.649569 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.040 local terms energy: -120.849994 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -47.071 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: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -608.627567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.627567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.754566 (E_RNA) where: Base-Base interactions energy: -446.357 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.291 local terms energy: -162.106843 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.719 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -606.519833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.519833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711049 (E_RNA) where: Base-Base interactions energy: -448.742 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.000 local terms energy: -157.968356 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.462 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: 257 Temperature: 1.000000 Total energy: -594.683999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.022344 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.010 local terms energy: -152.866463 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -589.909619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.093483 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.002 local terms energy: -159.858001 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -579.163891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.163891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741556 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.001 local terms energy: -156.287741 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.336082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.336082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.681686 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.032 local terms energy: -148.877422 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -570.219279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.219279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.457147 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.002 local terms energy: -148.811609 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -567.005826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168736 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.043 local terms energy: -156.290452 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -514.817978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.817978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930417 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.618 local terms energy: -137.599839 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 1.112 (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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -554.544526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.293995 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.012 local terms energy: -144.901658 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -605.611420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.713760 (E_RNA) where: Base-Base interactions energy: -447.499 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.043 local terms energy: -158.172043 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.799 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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -600.499855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.499855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.739982 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.004 local terms energy: -160.725232 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -598.718536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875486 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.002 local terms energy: -155.486407 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -591.095174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.095174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461475 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.002 local terms energy: -161.335759 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -585.972929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.189224 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.193 local terms energy: -158.194223 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -585.058808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.153183 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.045 local terms energy: -152.284316 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -51.476 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -576.193072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.193072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.493079 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -136.663580 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -577.245512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381218 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.001 local terms energy: -157.353082 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -558.691113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.691113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113837 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.002 local terms energy: -132.555194 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -48.570 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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -503.779040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.779040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.308596 (E_RNA) where: Base-Base interactions energy: -370.807 where: short stacking energy: -138.051 Base-Backbone interact. energy: -1.199 local terms energy: -132.303016 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.812 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -607.559825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.559825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682569 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.156 local terms energy: -166.545480 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -48.893 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -610.224888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.224888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283319 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.001 local terms energy: -165.935524 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -591.699116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.988918 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.010 local terms energy: -163.918346 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -593.773364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.773364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.982802 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.043 local terms energy: -158.673041 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.726 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -579.489212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.984335 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.007 local terms energy: -156.229604 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.399425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572164 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -148.824189 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.787 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: 259 Temperature: 1.200000 Total energy: -560.601998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.601998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017479 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.692 local terms energy: -135.720321 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -555.174261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.174261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.576739 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.001 local terms energy: -147.791897 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -47.943 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: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -550.993910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494959 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.004 local terms energy: -136.832534 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -48.901 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -487.894510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.894510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.314235 (E_RNA) where: Base-Base interactions energy: -377.450 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.857 local terms energy: -115.007535 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 5.420 (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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -618.080333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.080333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.338100 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.001 local terms energy: -178.858699 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -607.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.296796 (E_RNA) where: Base-Base interactions energy: -442.407 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.001 local terms energy: -164.888528 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -51.399 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -591.951373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108522 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.580 local terms energy: -153.283573 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.319773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.319773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514467 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.078 local terms energy: -157.311016 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -50.940 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: 260 Temperature: 1.100000 Total energy: -583.549058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.549058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676663 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.041 local terms energy: -148.079668 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.533393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792185 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.241 local terms energy: -152.156432 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -569.390011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478757 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.476 local terms energy: -151.513292 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -559.372139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.372139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.690645 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.004 local terms energy: -150.628475 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -551.229162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947725 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.010 local terms energy: -150.308517 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -502.028843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.028843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309907 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -134.623 Base-Backbone interact. energy: 2.610 local terms energy: -134.624930 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -617.315729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.315729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.541803 (E_RNA) where: Base-Base interactions energy: -453.729 where: short stacking energy: -178.433 Base-Backbone interact. energy: -0.001 local terms energy: -163.811999 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.945 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -590.436800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546604 (E_RNA) where: Base-Base interactions energy: -443.087 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.011 local terms energy: -147.448477 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -601.165580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.270975 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.001 local terms energy: -162.605426 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -585.113817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287947 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.076 local terms energy: -153.138909 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -585.433119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482706 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.001 local terms energy: -158.268621 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -572.612168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.612168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662316 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.280 local terms energy: -146.242922 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.619 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -563.480421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.511357 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.013 local terms energy: -149.927357 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.447 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: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -568.072618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.284964 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.002 local terms energy: -139.988328 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -562.439520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.439520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993414 (E_RNA) where: Base-Base interactions energy: -416.280 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.001 local terms energy: -146.711420 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -47.416 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -492.658106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.658106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.921831 (E_RNA) where: Base-Base interactions energy: -370.469 where: short stacking energy: -138.841 Base-Backbone interact. energy: 0.212 local terms energy: -124.849370 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -596.677892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.677892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057298 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.006 local terms energy: -157.177154 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -609.062128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.062128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.194527 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -174.470 Base-Backbone interact. energy: -0.122 local terms energy: -168.810138 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -596.415919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659307 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.002 local terms energy: -156.426152 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -584.481130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773979 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.042 local terms energy: -150.901335 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.356 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.714840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.714840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883410 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.003 local terms energy: -143.551557 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -50.017 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -578.406844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.406844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718209 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.000 local terms energy: -151.654178 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -571.971587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273279 (E_RNA) where: Base-Base interactions energy: -421.676 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.177 local terms energy: -150.420136 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -555.393876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.393876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648636 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.006 local terms energy: -141.827094 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -554.302173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756639 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.008 local terms energy: -140.127835 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -504.273223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.666881 (E_RNA) where: Base-Base interactions energy: -378.392 where: short stacking energy: -134.954 Base-Backbone interact. energy: 0.276 local terms energy: -127.551472 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -599.191879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419759 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.167 local terms energy: -161.339514 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -49.451 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -599.979174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.066076 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.131 local terms energy: -157.973987 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -599.099595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.099595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.306405 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.005 local terms energy: -164.619649 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.033 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -583.304829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.691026 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.001 local terms energy: -149.422905 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -575.354736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736780 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.006 local terms energy: -150.900150 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -571.742611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.742611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811900 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.001 local terms energy: -143.707597 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -51.701 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -566.599442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.599442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.735899 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.417 local terms energy: -147.546205 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.227 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -563.921357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.407033 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -143.846623 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.715 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -562.577732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.577732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952757 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.046 local terms energy: -142.804590 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -489.476023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.476023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.574923 (E_RNA) where: Base-Base interactions energy: -352.041 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.911 local terms energy: -137.623133 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.657561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.657561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.025176 (E_RNA) where: Base-Base interactions energy: -443.752 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.002 local terms energy: -166.271349 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -594.684961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.684961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130621 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.001 local terms energy: -166.201691 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -593.924038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280588 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.145538 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -590.387570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542420 (E_RNA) where: Base-Base interactions energy: -432.875 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.574 local terms energy: -157.093426 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -594.455378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819697 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.001 local terms energy: -160.552405 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -572.752778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140199 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.004 local terms energy: -149.697611 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.860 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -574.174686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.174686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450800 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.293 local terms energy: -150.323900 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -554.562987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782459 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.002 local terms energy: -133.098854 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -567.903168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439655 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.005 local terms energy: -152.666312 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -497.233268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.233268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.396488 (E_RNA) where: Base-Base interactions energy: -370.668 where: short stacking energy: -136.896 Base-Backbone interact. energy: 1.401 local terms energy: -133.129194 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -613.440637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.548275 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.002 local terms energy: -164.942966 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.051 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: 265 Temperature: 0.950000 Total energy: -596.833758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.833758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969962 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.587 local terms energy: -155.548149 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -591.528154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.528154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649055 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.002 local terms energy: -153.120263 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -600.615946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.615946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876426 (E_RNA) where: Base-Base interactions energy: -440.884 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.042 local terms energy: -159.950769 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -591.208529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554961 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.211 local terms energy: -154.474484 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -586.170792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445295 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.009 local terms energy: -153.491465 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -572.545554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.545554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085236 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.122 local terms energy: -151.005984 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -560.263228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.263228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484472 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.002 local terms energy: -142.495629 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -552.995240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.278400 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.002 local terms energy: -135.671571 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -485.479219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.479219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.003290 (E_RNA) where: Base-Base interactions energy: -362.936 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.079 local terms energy: -122.988545 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -38.136 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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -610.460723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.460723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962447 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.001 local terms energy: -165.166418 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -595.364050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612746 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.001 local terms energy: -151.162246 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -590.574989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827954 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.006 local terms energy: -153.951966 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -584.358195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959099 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.000 local terms energy: -162.728524 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -591.972917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251497 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.016 local terms energy: -157.199396 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -576.526857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640152 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.001 local terms energy: -144.181065 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -47.787 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -560.284803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.071872 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.019 local terms energy: -150.690733 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -568.942731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.904782 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.003 local terms energy: -139.170691 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -555.743038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.743038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.875914 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.000 local terms energy: -145.099888 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -45.752 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -489.082802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.557455 (E_RNA) where: Base-Base interactions energy: -366.795 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.140 local terms energy: -123.622916 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -614.941707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.941707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.029435 (E_RNA) where: Base-Base interactions energy: -448.180 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.001 local terms energy: -166.848536 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -601.461769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.461769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.535520 (E_RNA) where: Base-Base interactions energy: -448.509 where: short stacking energy: -172.760 Base-Backbone interact. energy: -0.001 local terms energy: -153.025554 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -597.816166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834454 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.001 local terms energy: -164.640655 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.899 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: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -590.754235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.754235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146923 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.002 local terms energy: -166.058776 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -585.394553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859760 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.020 local terms energy: -150.115750 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -50.388 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -574.188749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.316675 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.043 local terms energy: -147.070890 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -47.407 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -571.103291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.103291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.471790 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.240 local terms energy: -155.116983 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -567.973091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.973091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226675 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.000 local terms energy: -155.371588 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -565.790645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.460952 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.004 local terms energy: -146.522497 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -47.195 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -481.901763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.212697 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.623 local terms energy: -112.251091 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -35.174 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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.043985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.043985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045352 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.217 local terms energy: -161.785044 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -601.324416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662581 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.000 local terms energy: -163.237397 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.647 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -591.661389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.986095 (E_RNA) where: Base-Base interactions energy: -446.815 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.001 local terms energy: -145.169989 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -600.293099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.708880 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.001 local terms energy: -161.641408 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -577.338216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636773 (E_RNA) where: Base-Base interactions energy: -432.417 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.001 local terms energy: -145.218382 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -578.063870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407967 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.001 local terms energy: -161.225561 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -47.087 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -578.723899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004427 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.021 local terms energy: -157.652304 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.620 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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -570.630345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.630345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187187 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -156.585 Base-Backbone interact. energy: 1.262 local terms energy: -157.138438 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.095 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -560.104723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.706350 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.013 local terms energy: -152.516293 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -493.178196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.106774 (E_RNA) where: Base-Base interactions energy: -368.420 where: short stacking energy: -133.623 Base-Backbone interact. energy: 0.022 local terms energy: -127.215713 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -605.993724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.993724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024519 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.001 local terms energy: -164.667700 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.974 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -604.374485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.374485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683364 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.001 local terms energy: -165.082469 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -597.560718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958010 (E_RNA) where: Base-Base interactions energy: -431.666 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -166.328399 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -598.830912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118484 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.001 local terms energy: -166.624298 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -591.745229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.745229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994375 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.004 local terms energy: -160.238655 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -576.559358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812793 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -152.577649 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -579.140672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.140672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787552 (E_RNA) where: Base-Base interactions energy: -435.124 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.240 local terms energy: -145.163057 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -570.058757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.058757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.491541 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.002 local terms energy: -152.676515 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -544.367927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.712711 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.022 local terms energy: -143.408743 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -480.870752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.870752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.805698 (E_RNA) where: Base-Base interactions energy: -366.026 where: short stacking energy: -135.857 Base-Backbone interact. energy: 2.008 local terms energy: -118.787692 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -619.285378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.285378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.467419 (E_RNA) where: Base-Base interactions energy: -448.315 where: short stacking energy: -174.339 Base-Backbone interact. energy: -0.001 local terms energy: -171.151624 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -602.753440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.992935 (E_RNA) where: Base-Base interactions energy: -449.504 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.049 local terms energy: -153.439784 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.433 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -598.459248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678961 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.012 local terms energy: -165.709662 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -586.788112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288486 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.003 local terms energy: -155.954349 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -581.766301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232210 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.001 local terms energy: -147.261417 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -583.617028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.531747 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -159.738768 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -48.837 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -576.582490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909418 (E_RNA) where: Base-Base interactions energy: -432.910 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.003 local terms energy: -143.996618 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -50.531 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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -576.819330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.481166 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.238 local terms energy: -146.536835 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.764 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: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -508.128916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.128916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.838849 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -145.689 Base-Backbone interact. energy: 0.959 local terms energy: -125.067300 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -557.677323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.884945 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.001 local terms energy: -134.470081 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -46.788 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.804563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.804563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016823 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.041 local terms energy: -165.801426 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -52.100 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -608.986094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156386 (E_RNA) where: Base-Base interactions energy: -442.969 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.002 local terms energy: -166.185739 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.243 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: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -602.176018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.176018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979202 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.001 local terms energy: -163.279353 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -592.399037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.399037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.478071 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.240 local terms energy: -160.987595 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -585.611147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.611147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.740231 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.001 local terms energy: -147.101892 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -47.949 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: 271 Temperature: 1.150000 Total energy: -587.183228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.183228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656891 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.003 local terms energy: -157.510582 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -47.992 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -565.210842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.210842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473116 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.280 local terms energy: -150.567476 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -570.843922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.046296 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.004 local terms energy: -143.139122 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -508.198960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.198960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.613354 (E_RNA) where: Base-Base interactions energy: -369.511 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.710 local terms energy: -139.392373 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 1.414 (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: 271 Temperature: 1.350000 Total energy: -553.588640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.588640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847995 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.001 local terms energy: -129.762303 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -612.513931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.513931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.518221 (E_RNA) where: Base-Base interactions energy: -446.195 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.000 local terms energy: -166.328240 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -616.557360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.557360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.850986 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.001 local terms energy: -170.962311 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -590.604872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805932 (E_RNA) where: Base-Base interactions energy: -423.590 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.053 local terms energy: -167.163400 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -582.612694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.054473 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -150.418980 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -590.571457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.709865 (E_RNA) where: Base-Base interactions energy: -431.469 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.003 local terms energy: -159.238197 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.392 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -586.057900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347647 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.218 local terms energy: -161.499176 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -566.683345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911159 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.240 local terms energy: -144.096870 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -558.414703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880066 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.080 local terms energy: -147.467388 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -554.410894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.410894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838797 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.003 local terms energy: -142.901737 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.215 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -485.365738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.365738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.413536 (E_RNA) where: Base-Base interactions energy: -376.673 where: short stacking energy: -137.636 Base-Backbone interact. energy: 5.102 local terms energy: -114.842159 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -602.028781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.075788 (E_RNA) where: Base-Base interactions energy: -439.636 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -162.438646 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.257 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -604.017317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297175 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.019 local terms energy: -170.569698 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -608.728818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.728818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.788714 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.001 local terms energy: -163.913910 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.899 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: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -592.493613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.866625 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.578 local terms energy: -167.018863 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -588.872911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324812 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.002 local terms energy: -155.981010 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -587.225453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695420 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.020 local terms energy: -154.891489 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -566.414818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.414818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.992689 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.030 local terms energy: -146.005595 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -47.173 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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -558.721653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.068985 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.001 local terms energy: -140.898114 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -49.109 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -560.820555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.820555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226970 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.215 local terms energy: -152.574152 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -507.051614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.051614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.212651 (E_RNA) where: Base-Base interactions energy: -367.965 where: short stacking energy: -134.195 Base-Backbone interact. energy: 0.009 local terms energy: -140.256485 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -604.344087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.344087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658460 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.026 local terms energy: -168.107432 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -605.630727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.850373 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.006 local terms energy: -165.914630 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -598.049942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.049942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290044 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.002 local terms energy: -162.151691 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -598.517982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.517982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657857 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.825 local terms energy: -162.713368 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -52.094 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: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -597.441719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.628094 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.002 local terms energy: -158.922511 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -575.088095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.088095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.452526 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.165 local terms energy: -154.200274 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -565.736999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950632 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.004 local terms energy: -153.747271 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -560.235683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202066 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.122 local terms energy: -148.254376 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -556.139404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.616479 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.014 local terms energy: -142.198019 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -496.279635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.841173 (E_RNA) where: Base-Base interactions energy: -359.941 where: short stacking energy: -129.394 Base-Backbone interact. energy: 0.201 local terms energy: -137.101050 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.283484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.283484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.441436 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.004 local terms energy: -174.680999 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -600.581587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859156 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.002 local terms energy: -164.447437 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -604.572253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.090978 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.005 local terms energy: -164.287272 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -593.865300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048776 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.000 local terms energy: -166.699011 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -51.105 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: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -592.630409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.630409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011677 (E_RNA) where: Base-Base interactions energy: -432.116 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.001 local terms energy: -160.894528 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -52.342 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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -580.997483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193179 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.002 local terms energy: -149.823606 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -552.024692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.024692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667698 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.002 local terms energy: -138.190149 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -47.907 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -564.790305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423897 (E_RNA) where: Base-Base interactions energy: -424.315 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.013 local terms energy: -141.210526 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -544.346956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.502313 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.002 local terms energy: -140.494760 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -505.923436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.923436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.539293 (E_RNA) where: Base-Base interactions energy: -365.205 where: short stacking energy: -132.395 Base-Backbone interact. energy: 0.750 local terms energy: -142.084193 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.515542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.515542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.630057 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.013 local terms energy: -174.118417 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -599.802159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976227 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -178.119 Base-Backbone interact. energy: -0.238 local terms energy: -158.462666 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -52.573 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: 276 Temperature: 1.000000 Total energy: -607.902878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.902878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054482 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.041 local terms energy: -160.939958 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -591.468701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616179 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.001 local terms energy: -166.843568 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -584.853847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199553 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.001 local terms energy: -151.087116 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -589.576664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.576664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888011 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.003 local terms energy: -162.499931 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -558.032728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.032728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.302905 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.005 local terms energy: -136.754069 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -49.571 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -561.454976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700808 (E_RNA) where: Base-Base interactions energy: -421.736 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.001 local terms energy: -139.964008 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -560.136747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.136747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680463 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.292 local terms energy: -138.618474 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -480.938375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.938375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401827 (E_RNA) where: Base-Base interactions energy: -356.985 where: short stacking energy: -134.266 Base-Backbone interact. energy: -0.594 local terms energy: -124.823464 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -614.911360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.911360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.290222 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -175.973028 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -606.620947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.620947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846128 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.574 local terms energy: -175.351326 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.959 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: 277 Temperature: 1.000000 Total energy: -598.259258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588919 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.001 local terms energy: -163.210014 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.279 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -593.618941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.025991 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.000 local terms energy: -165.146595 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -590.382341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645852 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.001 local terms energy: -166.412002 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -581.095625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712217 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.000 local terms energy: -160.787803 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -570.792253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239442 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.165 local terms energy: -145.470503 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -45.532 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: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -566.356914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476767 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.002 local terms energy: -142.504024 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -548.658936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.658936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.967263 (E_RNA) where: Base-Base interactions energy: -411.539 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.001 local terms energy: -137.427680 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -486.843207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.843207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.871109 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -138.949 Base-Backbone interact. energy: 1.284 local terms energy: -114.644517 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 6.028 (S_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: 278 Temperature: 0.900000 Total energy: -612.879150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.879150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.018588 (E_RNA) where: Base-Base interactions energy: -451.530 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.001 local terms energy: -161.487232 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -51.865 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: 278 Temperature: 0.950000 Total energy: -601.476865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736001 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.001 local terms energy: -161.420774 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.991 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: 278 Temperature: 1.000000 Total energy: -600.924864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148414 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.000 local terms energy: -159.242422 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -603.468361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622931 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.006 local terms energy: -166.359261 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -586.762957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.762957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.093646 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.000 local terms energy: -155.248076 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -581.924939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489284 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.006 local terms energy: -155.942395 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -575.486469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173655 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.289 local terms energy: -150.794517 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -545.400046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.400046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.732239 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.003 local terms energy: -128.391847 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -548.709878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.856315 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.038 local terms energy: -143.997781 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -497.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.385993 (E_RNA) where: Base-Base interactions energy: -369.874 where: short stacking energy: -131.721 Base-Backbone interact. energy: 1.700 local terms energy: -134.211764 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -37.367 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -613.759036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.759036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.054562 (E_RNA) where: Base-Base interactions energy: -449.590 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.002 local terms energy: -164.462469 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -608.491342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.491342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.561946 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.001 local terms energy: -169.817420 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -52.787 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -605.336301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.336301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080630 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.001 local terms energy: -168.233781 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -52.876 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -594.341436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.341436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012711 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.123 local terms energy: -161.985077 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -51.978 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -583.560843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079717 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.034 local terms energy: -165.197846 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -575.091375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.091375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961463 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -162.385 Base-Backbone interact. energy: 1.022 local terms energy: -152.149285 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -566.889261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014503 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.001 local terms energy: -152.333103 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -558.269534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.269534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498170 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.125 local terms energy: -135.169512 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -556.937520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.937520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.286325 (E_RNA) where: Base-Base interactions energy: -416.226 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.637 local terms energy: -141.329611 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -464.325515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.325515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.199708 (E_RNA) where: Base-Base interactions energy: -352.728 where: short stacking energy: -134.514 Base-Backbone interact. energy: 0.553 local terms energy: -116.025195 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.003424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.003424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.368275 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -174.793 Base-Backbone interact. energy: -0.041 local terms energy: -162.290900 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -605.623301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.623301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835386 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.003 local terms energy: -167.473211 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -600.406145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.406145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.563323 (E_RNA) where: Base-Base interactions energy: -444.281 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.004 local terms energy: -156.278542 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -593.752840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092174 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.123 local terms energy: -155.067899 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.245 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -583.989851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.211496 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.002 local terms energy: -158.459492 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -585.183992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.183992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602234 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.981744 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -581.594086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.594086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692269 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.002 local terms energy: -158.785217 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -570.195859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.966725 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.002 local terms energy: -155.943165 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -553.728527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.728527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954173 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -156.323 Base-Backbone interact. energy: 0.481 local terms energy: -147.944570 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -466.207447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.207447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.060192 (E_RNA) where: Base-Base interactions energy: -352.619 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.073 local terms energy: -116.368034 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -611.552540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.552540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.588999 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.569 local terms energy: -164.423505 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -52.806 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -607.531350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.807048 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.005 local terms energy: -166.419799 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -597.879269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.102762 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.123 local terms energy: -159.220115 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -593.232620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551888 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.002 local terms energy: -151.607462 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -51.393 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: 281 Temperature: 1.100000 Total energy: -577.269132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490212 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.003 local terms energy: -159.294313 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.269 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: 281 Temperature: 1.150000 Total energy: -589.179457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.179457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532958 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.001 local terms energy: -161.820695 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -567.995836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.995836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300629 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.011 local terms energy: -149.031161 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -557.599294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.599294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989628 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.592 local terms energy: -147.125466 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -563.354908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580595 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.001 local terms energy: -146.086770 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -431.266128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.266128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.928706 (E_RNA) where: Base-Base interactions energy: -317.457 where: short stacking energy: -104.344 Base-Backbone interact. energy: 1.396 local terms energy: -117.868434 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.161407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.161407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.371588 (E_RNA) where: Base-Base interactions energy: -445.522 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.002 local terms energy: -164.848348 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.084 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -616.216513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.216513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.466074 (E_RNA) where: Base-Base interactions energy: -449.218 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.000 local terms energy: -167.247565 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -602.444464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.608877 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.002 local terms energy: -165.059378 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -579.858045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.858045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118845 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.000 local terms energy: -148.431691 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -580.166673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708272 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.002 local terms energy: -157.024340 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -51.616 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -589.162757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279728 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.001 local terms energy: -144.726806 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -557.379178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.379178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.270770 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.002 local terms energy: -145.628454 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -574.385856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616289 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.004 local terms energy: -160.477104 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -564.050709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.050709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593865 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.002 local terms energy: -146.030773 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -475.370691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.370691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.744803 (E_RNA) where: Base-Base interactions energy: -366.530 where: short stacking energy: -137.800 Base-Backbone interact. energy: 6.485 local terms energy: -116.700636 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 1.374 (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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -610.106948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.106948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.353985 (E_RNA) where: Base-Base interactions energy: -444.288 where: short stacking energy: -175.926 Base-Backbone interact. energy: -0.001 local terms energy: -166.065096 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -602.543260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687040 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.003 local terms energy: -164.962522 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.040 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.134216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.134216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.748711 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.158 local terms energy: -168.632345 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -578.143499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.143499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270418 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.357 local terms energy: -142.897068 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.947 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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -585.681006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.013089 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.003 local terms energy: -147.373326 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -584.679002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945910 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.001 local terms energy: -152.504309 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -562.724693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.893441 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.218 local terms energy: -141.970806 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -572.133553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342178 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.001 local terms energy: -152.635661 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -565.361780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.361780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083804 (E_RNA) where: Base-Base interactions energy: -419.359 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.003 local terms energy: -146.721389 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.672 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -481.662189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.662189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.452963 (E_RNA) where: Base-Base interactions energy: -352.112 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.443 local terms energy: -129.898124 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -36.267 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -611.667161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.667161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135823 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.341 local terms energy: -170.241240 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.102 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -601.973899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271592 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.001 local terms energy: -162.587184 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -589.574083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705730 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.001 local terms energy: -154.375478 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.981 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: 284 Temperature: 1.050000 Total energy: -590.870392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263062 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.281 local terms energy: -167.778978 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -585.125083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.125083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295273 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.117 local terms energy: -150.881270 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -570.381864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.069117 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.000 local terms energy: -151.904635 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -582.044882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504031 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.002 local terms energy: -153.436011 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -544.341047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.341047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591367 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.001 local terms energy: -136.228726 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -560.876909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378507 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.006 local terms energy: -148.826187 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -449.576256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.576256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240984 (E_RNA) where: Base-Base interactions energy: -323.202 where: short stacking energy: -119.948 Base-Backbone interact. energy: -1.212 local terms energy: -130.827088 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 5.665 (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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -612.519234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.519234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.929939 (E_RNA) where: Base-Base interactions energy: -446.579 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.000 local terms energy: -166.350313 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -51.067 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: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.343659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738311 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.002 local terms energy: -160.434455 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -588.361643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410902 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.001 local terms energy: -151.353865 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.156 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -601.913906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.913906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126339 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.002 local terms energy: -163.495726 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -52.220 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: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -590.841364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228236 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.001 local terms energy: -156.400533 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -568.368111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.368111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675870 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.000 local terms energy: -148.102212 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.095 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -561.632044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160384 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.002 local terms energy: -145.980566 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -555.784085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462999 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.041 local terms energy: -142.095574 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.392 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -540.560949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.560949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213444 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.043 local terms energy: -132.210664 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -478.510165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.510165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.022155 (E_RNA) where: Base-Base interactions energy: -348.311 where: short stacking energy: -131.808 Base-Backbone interact. energy: 0.218 local terms energy: -132.929430 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -615.063982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.063982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.337746 (E_RNA) where: Base-Base interactions energy: -446.845 where: short stacking energy: -177.453 Base-Backbone interact. energy: -0.000 local terms energy: -168.492107 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -599.979953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.094807 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.263 local terms energy: -163.843924 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -599.657766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.106005 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.001 local terms energy: -165.990144 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -585.450712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.450712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790484 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.003 local terms energy: -147.948114 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -50.049 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -569.326769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.326769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.726660 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.716 local terms energy: -138.729419 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -48.300 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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -579.109959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.109959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563134 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.012 local terms energy: -159.569623 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -567.355586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550883 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.006 local terms energy: -149.240459 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.672 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: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -565.568235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842779 (E_RNA) where: Base-Base interactions energy: -417.052 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.281 local terms energy: -148.510218 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.401 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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -534.409189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685031 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.006 local terms energy: -130.707884 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -500.615746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.615746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.524604 (E_RNA) where: Base-Base interactions energy: -381.068 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.375 local terms energy: -120.081019 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -609.443671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.567897 (E_RNA) where: Base-Base interactions energy: -452.252 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.004 local terms energy: -157.312045 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -603.902659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.902659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.020803 (E_RNA) where: Base-Base interactions energy: -442.700 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.010 local terms energy: -161.310779 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -596.546013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.546013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814549 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.001 local terms energy: -157.641963 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -590.423842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787592 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -166.675 Base-Backbone interact. energy: 0.071 local terms energy: -157.224495 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.107 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -598.728950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.728950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.794943 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.002 local terms energy: -165.079398 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -578.502055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.502055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982323 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.001 local terms energy: -152.815294 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -565.536520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.536520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938061 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.003 local terms energy: -151.313830 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.326 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: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -558.965522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.965522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.159954 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.413 local terms energy: -142.257333 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -552.543141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.929724 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.001 local terms energy: -127.693238 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -487.164606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.164606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.244262 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.195 local terms energy: -121.951101 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 2.080 (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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -617.490615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.490615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.679240 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.000 local terms energy: -173.019698 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -47.914 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: 288 Temperature: 0.950000 Total energy: -602.843901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927416 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.003 local terms energy: -162.354139 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -585.793653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001163 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.042 local terms energy: -149.429063 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.712 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: 288 Temperature: 1.050000 Total energy: -593.203205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434765 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.005 local terms energy: -158.945214 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -594.006870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.081109 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.000 local terms energy: -152.707645 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -581.401866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.491129 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.001 local terms energy: -155.931953 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -561.878451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042773 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.004 local terms energy: -155.830589 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -551.741435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.741435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.274900 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.019 local terms energy: -141.448656 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -555.956420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320571 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.001 local terms energy: -140.658565 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.412 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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -487.317381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.317381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.648569 (E_RNA) where: Base-Base interactions energy: -361.281 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.168 local terms energy: -132.200382 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -614.642140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.642140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.929985 (E_RNA) where: Base-Base interactions energy: -447.351 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.019 local terms energy: -167.559903 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.361 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -591.411717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.576370 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.003 local terms energy: -160.722036 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -590.893897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233102 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.009 local terms energy: -159.568884 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -585.968646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.968646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203357 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.003 local terms energy: -150.715860 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -586.327176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780179 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.001 local terms energy: -156.531343 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -47.265 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: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -568.607069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.906792 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.000 local terms energy: -147.385594 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -568.048610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.048610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.336780 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.003 local terms energy: -143.703915 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -567.791041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.163588 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.002 local terms energy: -150.995768 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -540.854157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.854157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.450504 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.004 local terms energy: -132.055773 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.596 (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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -490.689179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.689179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.539023 (E_RNA) where: Base-Base interactions energy: -350.987 where: short stacking energy: -126.988 Base-Backbone interact. energy: 0.412 local terms energy: -140.963488 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -601.398489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437156 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -160.026072 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -48.456 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -607.143455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.143455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280042 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.239 local terms energy: -164.161177 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -603.244433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.315228 (E_RNA) where: Base-Base interactions energy: -442.541 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.006 local terms energy: -160.767782 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.512 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -583.192315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.192315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563514 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.004 local terms energy: -153.810172 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.419 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: 290 Temperature: 1.100000 Total energy: -595.259279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723743 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.000 local terms energy: -159.521410 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -51.094 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -572.398629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.398629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.703648 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.239 local terms energy: -150.061564 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -568.260624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.260624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.575041 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.854 local terms energy: -146.855173 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.784 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -558.227261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.227261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721500 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.002 local terms energy: -144.018202 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -506.700149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.700149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.336243 (E_RNA) where: Base-Base interactions energy: -375.091 where: short stacking energy: -133.861 Base-Backbone interact. energy: 5.932 local terms energy: -141.177343 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 3.636 (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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -551.226289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.226289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.752037 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.001 local terms energy: -129.082073 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -46.184 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.850994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.850994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.086572 (E_RNA) where: Base-Base interactions energy: -451.125 where: short stacking energy: -175.174 Base-Backbone interact. energy: -0.001 local terms energy: -153.960701 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -603.414666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899440 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.002 local terms energy: -161.079689 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -597.459212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.530201 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -156.747529 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -602.613314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756570 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -171.213 Base-Backbone interact. energy: -0.055 local terms energy: -165.697501 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -586.862458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.208225 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.131 local terms energy: -149.042601 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -574.675370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.907616 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.280 local terms energy: -148.607489 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -563.055744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.055744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185565 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.001 local terms energy: -148.604467 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -564.742091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.742091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880278 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.000 local terms energy: -149.057226 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -47.728 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -486.467027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.467027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.992548 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.016 local terms energy: -116.408164 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -542.373741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.754745 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.004 local terms energy: -143.110526 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -608.628962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.628962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.768854 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.007 local terms energy: -169.892146 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -592.344477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506428 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.286 local terms energy: -153.341308 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -594.292693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416436 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.001 local terms energy: -159.825512 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -590.933118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.933118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078112 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.000 local terms energy: -162.856770 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -582.507141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.840711 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.042 local terms energy: -156.772202 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -582.826196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288879 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.000 local terms energy: -155.135522 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.374 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -563.752698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.312365 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.242 local terms energy: -140.582691 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.512 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -561.279699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.461808 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.005 local terms energy: -141.136790 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -552.850376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.850376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038839 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.043 local terms energy: -137.335499 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -469.334346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.334346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.208370 (E_RNA) where: Base-Base interactions energy: -348.105 where: short stacking energy: -129.488 Base-Backbone interact. energy: 0.376 local terms energy: -124.479801 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -608.397760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.531869 (E_RNA) where: Base-Base interactions energy: -445.061 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.041 local terms energy: -163.429309 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.603 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -604.681641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.681641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.989039 (E_RNA) where: Base-Base interactions energy: -441.944 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.001 local terms energy: -163.043624 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -595.215200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330891 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.003 local terms energy: -156.576131 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.111 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -597.069428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478968 (E_RNA) where: Base-Base interactions energy: -436.100 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.006 local terms energy: -162.700147 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -582.832238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008689 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.002 local terms energy: -154.861365 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -572.930266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.361602 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.002 local terms energy: -150.447880 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -558.227176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.227176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.879836 (E_RNA) where: Base-Base interactions energy: -410.862 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.079 local terms energy: -147.939549 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -554.372805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.372805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478693 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -157.593 Base-Backbone interact. energy: 0.755 local terms energy: -138.351682 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -48.705 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -550.321232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.321232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752637 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.002 local terms energy: -138.454564 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -470.930593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.930593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.812737 (E_RNA) where: Base-Base interactions energy: -351.206 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.412 local terms energy: -121.194833 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.735428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.903637 (E_RNA) where: Base-Base interactions energy: -442.848 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.002 local terms energy: -165.053358 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -597.496682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.496682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.725083 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.003 local terms energy: -159.941635 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -47.474 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: 294 Temperature: 1.000000 Total energy: -588.727007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895284 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.002 local terms energy: -159.243320 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -595.132334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638691 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.001 local terms energy: -162.278333 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -580.306916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428976 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.004 local terms energy: -157.950923 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -578.534598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.534598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835430 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.001 local terms energy: -152.546355 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -577.332189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730765 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -156.606698 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -555.359668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.359668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587015 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.004 local terms energy: -140.096100 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -558.367084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657148 (E_RNA) where: Base-Base interactions energy: -413.265 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.041 local terms energy: -146.129517 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -492.982270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.982270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311091 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -133.429 Base-Backbone interact. energy: 0.664 local terms energy: -132.359423 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -607.896693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.989764 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.010 local terms energy: -165.669435 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -605.609638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.609638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.803523 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.000 local terms energy: -170.515292 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.608 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -596.044484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.044484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.160858 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.001 local terms energy: -160.394306 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.234 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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -586.396794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770620 (E_RNA) where: Base-Base interactions energy: -431.570 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.003 local terms energy: -155.197017 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -586.261287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.261287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738102 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.018 local terms energy: -152.379295 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -585.213854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.213854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749427 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.330 local terms energy: -158.585216 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -575.135045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.344928 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.000 local terms energy: -150.152442 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -565.398984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.820340 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.001 local terms energy: -151.545150 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -533.649130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.649130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.941613 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.240 local terms energy: -142.224992 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -42.190 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -482.008608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.008608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.975108 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -131.841 Base-Backbone interact. energy: 0.273 local terms energy: -117.755956 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -606.544256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.544256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721822 (E_RNA) where: Base-Base interactions energy: -445.950 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.002 local terms energy: -160.769326 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -603.675563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.796235 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.003 local terms energy: -169.041867 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -594.777620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793999 (E_RNA) where: Base-Base interactions energy: -442.420 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.001 local terms energy: -152.373429 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -50.888 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: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -580.199691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370545 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.002 local terms energy: -146.527745 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -570.742056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.742056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.198462 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.001 local terms energy: -147.483630 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -580.183515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405337 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.001 local terms energy: -154.957920 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -577.565713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.954313 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.211 local terms energy: -148.134761 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -556.414426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969396 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.408 local terms energy: -145.857903 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -46.175 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -533.131491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.131491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.751728 (E_RNA) where: Base-Base interactions energy: -410.526 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.040 local terms energy: -123.185821 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -44.239 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: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -493.356357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.356357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.261633 (E_RNA) where: Base-Base interactions energy: -364.985 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.465 local terms energy: -129.812424 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -613.528299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.528299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.769081 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.000 local terms energy: -171.888694 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -52.069 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: 297 Temperature: 0.950000 Total energy: -615.010785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.010785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.277418 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -176.663 Base-Backbone interact. energy: -0.860 local terms energy: -163.132563 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -52.126 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -603.633142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.633142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777474 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.000 local terms energy: -167.284602 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -584.716097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950761 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -158.624737 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -574.774011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.774011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199189 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.072 local terms energy: -151.570063 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -582.802051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.994511 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.011 local terms energy: -152.599750 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.032 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: 297 Temperature: 1.200000 Total energy: -570.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.709254 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.003 local terms energy: -147.900283 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -553.068391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.487297 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.005 local terms energy: -145.979117 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.873 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: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -536.415965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.415965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616060 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.001 local terms energy: -144.662417 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -502.799911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.070310 (E_RNA) where: Base-Base interactions energy: -368.977 where: short stacking energy: -139.840 Base-Backbone interact. energy: 1.749 local terms energy: -136.842241 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -619.604574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.604574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.846711 (E_RNA) where: Base-Base interactions energy: -452.464 where: short stacking energy: -176.455 Base-Backbone interact. energy: -0.000 local terms energy: -167.382645 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.967 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -603.873147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099937 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.000 local terms energy: -161.053841 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -594.580117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.580117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970505 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.001 local terms energy: -163.836764 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.943 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -602.340264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.340264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421501 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.002 local terms energy: -163.651706 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -48.561 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -597.221173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.474861 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.002 local terms energy: -165.043569 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -52.320 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -569.492352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784869 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.332 local terms energy: -138.203212 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.258 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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -570.380136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.380136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627101 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.001 local terms energy: -148.476177 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -565.362015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.362015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.651073 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.043 local terms energy: -148.874846 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -546.097441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.097441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.282318 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.287 local terms energy: -134.866467 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -483.964883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.964883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.875989 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -133.487 Base-Backbone interact. energy: 1.574 local terms energy: -117.956838 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -624.533259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.533259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.676511 (E_RNA) where: Base-Base interactions energy: -451.244 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.016 local terms energy: -173.416441 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -598.779016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908736 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.001 local terms energy: -160.543595 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.791 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -594.157577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.220220 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.002 local terms energy: -157.024760 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.934 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -599.949572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097257 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.014 local terms energy: -159.795145 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.965 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -596.881747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334649 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.002 local terms energy: -154.263839 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.617 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -576.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912131 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.001 local terms energy: -156.302726 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -565.169323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.169323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336688 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.002 local terms energy: -146.998571 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -551.885197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.885197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149459 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.021 local terms energy: -141.390751 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -46.819 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -559.405801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.405801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719770 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.575 local terms energy: -136.584906 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.567 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -456.968420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.968420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.140775 (E_RNA) where: Base-Base interactions energy: -340.947 where: short stacking energy: -120.222 Base-Backbone interact. energy: 6.749 local terms energy: -126.943446 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -606.474036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.474036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.738344 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.021 local terms energy: -167.726182 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.804 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -609.682872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.816686 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.000 local terms energy: -162.554683 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -598.410388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733514 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.001 local terms energy: -163.117184 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -48.548 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -595.452650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.452650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994097 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.000 local terms energy: -164.084801 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -47.801 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -576.621854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101645 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.015 local terms energy: -154.387846 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -47.826 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: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -565.458019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200480 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.003 local terms energy: -142.932299 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -49.924 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: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -554.171294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.730964 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.215 local terms energy: -133.023490 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -46.987 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -552.404258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.404258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.769599 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.009 local terms energy: -149.205306 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -562.358065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.358065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.768482 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.024 local terms energy: -151.212812 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -470.881698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.881698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.016778 (E_RNA) where: Base-Base interactions energy: -355.042 where: short stacking energy: -129.818 Base-Backbone interact. energy: -0.216 local terms energy: -117.758503 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 2.135 (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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -603.680673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.680673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240787 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.116 local terms energy: -168.225440 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.360 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: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -598.965776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.162219 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.000 local terms energy: -154.299758 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -597.911813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.911813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258161 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.064 local terms energy: -165.890402 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -596.146967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424136 (E_RNA) where: Base-Base interactions energy: -439.700 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.001 local terms energy: -156.723431 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -589.858896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939581 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.001 local terms energy: -155.410237 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.562 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -567.025567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.025567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272927 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -164.123 Base-Backbone interact. energy: 0.488 local terms energy: -148.726537 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -553.392552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.630204 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.005 local terms energy: -136.526159 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -575.552230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.552230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.939045 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.003 local terms energy: -158.012464 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -537.132164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.132164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776197 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.313 local terms energy: -142.361092 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -456.496199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.496199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.002135 (E_RNA) where: Base-Base interactions energy: -336.456 where: short stacking energy: -122.107 Base-Backbone interact. energy: 0.551 local terms energy: -127.097194 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 6.506 (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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -604.625950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.625950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798647 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.284 local terms energy: -169.515661 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -599.345590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.345590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438574 (E_RNA) where: Base-Base interactions energy: -436.318 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.002 local terms energy: -163.118629 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -605.913112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.913112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972598 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.000 local terms energy: -163.314093 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -597.801748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.801748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.170612 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -167.717 Base-Backbone interact. energy: 0.762 local terms energy: -158.979580 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.776 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -586.521452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981530 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.291 local terms energy: -157.588482 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -50.313 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -564.777790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.777790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.216730 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -160.167 Base-Backbone interact. energy: 0.313 local terms energy: -145.683736 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -573.912154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673794 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.003 local terms energy: -165.071677 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -559.253022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.253022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691756 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.151 local terms energy: -148.168862 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -543.196575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.196575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.793840 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.025 local terms energy: -136.472390 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -463.345059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.345059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.916790 (E_RNA) where: Base-Base interactions energy: -338.527 where: short stacking energy: -123.710 Base-Backbone interact. energy: -1.126 local terms energy: -128.262935 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 4.572 (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: 303 Temperature: 0.900000 Total energy: -608.222184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528919 (E_RNA) where: Base-Base interactions energy: -439.494 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.000 local terms energy: -169.034978 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -50.659 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -607.772624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.772624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824504 (E_RNA) where: Base-Base interactions energy: -446.177 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.001 local terms energy: -161.646536 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -52.633 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -597.977069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042901 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.000 local terms energy: -160.691078 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -49.808 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: 303 Temperature: 1.050000 Total energy: -591.710651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812640 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.006 local terms energy: -161.098380 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -51.839 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.434924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.119190 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -162.570 Base-Backbone interact. energy: 0.944 local terms energy: -160.579572 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -51.802 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -562.064032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353832 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.038 local terms energy: -138.648929 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -47.773 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -571.919298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.919298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223951 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.149 local terms energy: -150.786360 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -548.688134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.688134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962705 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.003 local terms energy: -133.301019 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -46.818 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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -546.969006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185549 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -159.046 Base-Backbone interact. energy: 0.881 local terms energy: -139.474518 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -487.222045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.222045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.516423 (E_RNA) where: Base-Base interactions energy: -360.499 where: short stacking energy: -132.177 Base-Backbone interact. energy: 5.165 local terms energy: -133.181894 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -611.152109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.152109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.356905 (E_RNA) where: Base-Base interactions energy: -447.789 where: short stacking energy: -176.959 Base-Backbone interact. energy: -0.003 local terms energy: -163.565549 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -52.761 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -609.974950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.974950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.247158 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.135 local terms energy: -164.862517 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -602.994734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.173121 (E_RNA) where: Base-Base interactions energy: -442.801 where: short stacking energy: -175.622 Base-Backbone interact. energy: -0.002 local terms energy: -160.370582 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -586.898854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.166373 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.002 local terms energy: -152.366329 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -51.424 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -575.530733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006129 (E_RNA) where: Base-Base interactions energy: -421.071 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.050 local terms energy: -154.936462 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -579.369485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.369485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462853 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.011 local terms energy: -151.703243 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.949 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: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -576.048689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475629 (E_RNA) where: Base-Base interactions energy: -421.365 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.000 local terms energy: -155.109991 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -47.572 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: 304 Temperature: 1.250000 Total energy: -554.293797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608167 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.002 local terms energy: -141.729868 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -551.702704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.208208 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.003 local terms energy: -141.434636 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -48.923 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -493.955696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.955696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705376 (E_RNA) where: Base-Base interactions energy: -372.580 where: short stacking energy: -140.662 Base-Backbone interact. energy: -1.442 local terms energy: -122.683801 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 2.750 (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: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -611.344550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.344550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.489818 (E_RNA) where: Base-Base interactions energy: -446.279 where: short stacking energy: -175.709 Base-Backbone interact. energy: -0.001 local terms energy: -165.209628 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.141 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: 305 Temperature: 0.950000 Total energy: -608.691392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.691392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.994681 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -176.395 Base-Backbone interact. energy: -0.239 local terms energy: -159.477387 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -603.207124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652834 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.001 local terms energy: -166.351843 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -585.521296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963641 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.172 local terms energy: -155.068404 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -583.339064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772025 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -163.970 Base-Backbone interact. energy: 3.091 local terms energy: -156.863521 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -51.699 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: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -588.353030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.353030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536783 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.001 local terms energy: -155.127419 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -565.310499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401969 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.337 local terms energy: -152.986017 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -48.307 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -557.056545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741326 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.413 local terms energy: -140.638936 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -46.461 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -549.272913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.272913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457253 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.012 local terms energy: -129.125132 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -48.292 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: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -491.950604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.950604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.418344 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -135.362 Base-Backbone interact. energy: -0.255 local terms energy: -119.805524 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -608.153216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.153216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502074 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.001 local terms energy: -164.065944 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -603.520234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815071 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.001 local terms energy: -168.923658 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.747 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -597.202529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.202529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.535895 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.025 local terms energy: -162.893264 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -595.976032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.976032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.232401 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.002 local terms energy: -159.186321 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -577.874200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019314 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.007 local terms energy: -147.890479 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -569.804378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.804378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.037132 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.002 local terms energy: -149.969888 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -49.030 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -556.455711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.706224 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.001 local terms energy: -147.248829 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -551.079348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.552555 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.011 local terms energy: -142.720001 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.062 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -555.987865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.987865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.668957 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -160.130 Base-Backbone interact. energy: 0.057 local terms energy: -144.775909 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -48.159 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -500.556414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.556414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.413244 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -140.334 Base-Backbone interact. energy: 2.274 local terms energy: -123.228309 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -609.437812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.437812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.514662 (E_RNA) where: Base-Base interactions energy: -450.737 where: short stacking energy: -176.116 Base-Backbone interact. energy: -0.008 local terms energy: -158.770163 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -601.056577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388515 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -168.639 Base-Backbone interact. energy: 0.331 local terms energy: -164.991762 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -49.540 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -590.071133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270070 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.042 local terms energy: -156.771621 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -589.530208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.530208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694367 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.004 local terms energy: -165.215672 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -585.704157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843284 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.014 local terms energy: -156.462873 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.341 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -572.659940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983809 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.002 local terms energy: -145.124106 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -44.405 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -550.368146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608314 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -152.614 Base-Backbone interact. energy: 1.365 local terms energy: -146.079202 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -564.335458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.395174 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -138.778350 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -46.496 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: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -557.063001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.063001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.614714 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.009 local terms energy: -138.645388 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -48.353 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: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -495.598802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.598802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.029672 (E_RNA) where: Base-Base interactions energy: -377.503 where: short stacking energy: -138.158 Base-Backbone interact. energy: -1.118 local terms energy: -118.408292 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -609.825829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.825829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036792 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.002 local terms energy: -170.844055 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -609.375423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.375423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630385 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.001 local terms energy: -167.933469 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -594.654482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156101 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.003 local terms energy: -160.105767 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.989 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: 308 Temperature: 1.050000 Total energy: -580.408286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.408286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.759568 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.295 local terms energy: -148.625920 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.362 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -579.493076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.493076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647958 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.003 local terms energy: -153.732561 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.232 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: 308 Temperature: 1.150000 Total energy: -565.684935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.684935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.955940 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -148.092931 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -48.093 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: 308 Temperature: 1.200000 Total energy: -576.417149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929534 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.003 local terms energy: -158.966807 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -557.373082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.772174 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.005 local terms energy: -149.223383 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -553.633483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919319 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.299 local terms energy: -133.558817 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -492.524528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.524528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.749840 (E_RNA) where: Base-Base interactions energy: -354.842 where: short stacking energy: -124.193 Base-Backbone interact. energy: 1.357 local terms energy: -139.265200 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -612.309657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395775 (E_RNA) where: Base-Base interactions energy: -444.597 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.002 local terms energy: -167.796762 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.435 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: 309 Temperature: 0.950000 Total energy: -609.177662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.177662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355251 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.002 local terms energy: -164.371944 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -596.103786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203530 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.011 local terms energy: -154.442213 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -586.991441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246704 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.123 local terms energy: -153.484008 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -584.144560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.678555 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.043 local terms energy: -159.074539 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.353 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -575.165884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.300909 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.127 local terms energy: -150.130278 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -567.164856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.164856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365390 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.002 local terms energy: -145.227192 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -560.003521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276142 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.001 local terms energy: -144.163418 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -50.648 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: 309 Temperature: 1.300000 Total energy: -543.954125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.954125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326730 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.318 local terms energy: -131.988923 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -46.009 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -500.064707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.064707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.003910 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -136.472 Base-Backbone interact. energy: 3.000 local terms energy: -134.622499 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -614.523220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.523220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.754396 (E_RNA) where: Base-Base interactions energy: -449.684 where: short stacking energy: -177.223 Base-Backbone interact. energy: -0.000 local terms energy: -165.260455 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -602.010972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260931 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.000 local terms energy: -162.710341 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.962 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -600.302293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828573 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.003 local terms energy: -164.836629 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.419 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: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -587.739596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.739596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010154 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -153.016528 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -581.501295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.501295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627801 (E_RNA) where: Base-Base interactions energy: -436.883 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.294 local terms energy: -144.451612 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -568.565342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.984471 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.618 local terms energy: -154.388373 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -545.473065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.473065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807505 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.396 local terms energy: -135.461942 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -571.343827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.418923 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.001 local terms energy: -141.132011 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -46.284 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -511.043300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.055913 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.294 local terms energy: -136.142569 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -522.817852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.817852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.636305 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.004 local terms energy: -129.435888 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -615.437599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.437599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.515172 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.043 local terms energy: -173.709665 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -52.842 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -601.318104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.318104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394469 (E_RNA) where: Base-Base interactions energy: -438.643 where: short stacking energy: -168.437 Base-Backbone interact. energy: 0.028 local terms energy: -162.779225 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -599.805853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.021433 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.003 local terms energy: -156.804492 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -587.181418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.181418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.498114 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.125 local terms energy: -156.358495 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -577.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034463 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.001 local terms energy: -141.991615 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -561.133136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492312 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.001 local terms energy: -145.201758 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -45.931 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -577.370425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.861154 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.002 local terms energy: -156.128412 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -569.023048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236968 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.631 local terms energy: -141.525092 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -508.062072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.062072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.144666 (E_RNA) where: Base-Base interactions energy: -382.574 where: short stacking energy: -139.921 Base-Backbone interact. energy: -1.099 local terms energy: -125.471670 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -530.538609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.965792 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.001 local terms energy: -120.252282 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -611.307644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.307644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.417883 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.001 local terms energy: -166.158184 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.110 (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: 312 Temperature: 0.950000 Total energy: -604.407836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680305 (E_RNA) where: Base-Base interactions energy: -444.501 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.000 local terms energy: -160.179483 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -596.475842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.645036 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.002 local terms energy: -163.709485 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.962 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -587.759225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299919 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.002 local terms energy: -158.530620 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -48.120 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.949822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.178286 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.002 local terms energy: -150.565080 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -570.465301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907876 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.136 local terms energy: -149.547854 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -49.620 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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -584.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.912125 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.361 local terms energy: -147.111626 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -571.855370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.855370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.473505 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.006 local terms energy: -149.968307 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -531.934904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.934904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055838 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.004 local terms energy: -126.942821 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -485.882335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.882335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743573 (E_RNA) where: Base-Base interactions energy: -361.712 where: short stacking energy: -126.430 Base-Backbone interact. energy: -0.512 local terms energy: -124.519324 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -614.349774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500456 (E_RNA) where: Base-Base interactions energy: -441.016 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.011 local terms energy: -173.473596 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -46.649 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -608.620127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.620127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.742697 (E_RNA) where: Base-Base interactions energy: -441.815 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.001 local terms energy: -166.926671 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.259 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: 313 Temperature: 1.000000 Total energy: -596.088862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.088862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123578 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.013 local terms energy: -162.750361 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.443 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -589.931894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074916 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.003 local terms energy: -156.858318 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -587.373663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.407908 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.582 local terms energy: -164.303371 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -567.373756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616073 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.355 local terms energy: -154.017633 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -575.070146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070273 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.001 local terms energy: -155.095682 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -542.635656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.635656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.797363 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.003 local terms energy: -139.902853 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -543.085944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.085944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.461490 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.002 local terms energy: -132.580732 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -491.480825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.480825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.977713 (E_RNA) where: Base-Base interactions energy: -362.037 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.046 local terms energy: -130.894116 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -607.776508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856286 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.005 local terms energy: -164.998746 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -600.137329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274941 (E_RNA) where: Base-Base interactions energy: -448.585 where: short stacking energy: -177.861 Base-Backbone interact. energy: -0.001 local terms energy: -152.804086 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -596.631039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824445 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.003 local terms energy: -164.744172 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.989 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -585.793874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954391 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.001 local terms energy: -154.717011 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -584.805150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123438 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.003 local terms energy: -142.546895 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -580.646178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.787495 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.042 local terms energy: -147.328889 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -555.854676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.854676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.262250 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.002 local terms energy: -148.727612 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -565.837518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.888977 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.001 local terms energy: -137.733730 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -45.805 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -553.966971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.206017 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.003 local terms energy: -141.072893 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -492.662980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.662980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234552 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -136.413 Base-Backbone interact. energy: 0.613 local terms energy: -129.814536 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -39.408 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: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -609.152200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.152200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320997 (E_RNA) where: Base-Base interactions energy: -448.566 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.000 local terms energy: -160.754444 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -50.028 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -605.332676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.736175 (E_RNA) where: Base-Base interactions energy: -441.211 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.001 local terms energy: -164.523619 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.936 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -608.078801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407269 (E_RNA) where: Base-Base interactions energy: -444.422 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.008 local terms energy: -163.977651 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.376 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: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -593.677635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.677635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927258 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.002 local terms energy: -160.466527 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -52.027 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -578.422460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.422460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.476183 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.002 local terms energy: -155.021830 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -577.853275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.100495 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.005 local terms energy: -151.876795 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -556.971265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467903 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.001 local terms energy: -129.556828 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -570.755190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.755190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152768 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.001 local terms energy: -147.046306 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -535.983590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.983590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.087145 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.004 local terms energy: -128.562746 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -499.996417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.996417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.992985 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -143.153 Base-Backbone interact. energy: 2.667 local terms energy: -127.919714 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 1.997 (S_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: 316 Temperature: 0.900000 Total energy: -607.763434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.906288 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.289 local terms energy: -167.505539 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -51.304 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -596.851753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490977 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.002 local terms energy: -163.037388 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -52.099 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -600.611645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.611645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881258 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.941527 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -589.945542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.945542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.064693 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.000 local terms energy: -149.382574 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.667 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: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -574.949260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284358 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.001 local terms energy: -154.353915 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -48.391 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -563.384985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655341 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.001 local terms energy: -152.576075 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -560.929025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.929025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282288 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.580 local terms energy: -140.121456 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -48.588 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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -558.281908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642910 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.001 local terms energy: -135.999976 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -48.077 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: 316 Temperature: 1.300000 Total energy: -546.358279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702482 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.002 local terms energy: -127.516083 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -492.860847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.860847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.792041 (E_RNA) where: Base-Base interactions energy: -376.167 where: short stacking energy: -139.470 Base-Backbone interact. energy: 7.189 local terms energy: -124.814407 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -608.165864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.654843 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.004 local terms energy: -162.505200 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.356 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -604.157098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.157098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253095 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.002 local terms energy: -167.018212 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -600.117910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367756 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.002 local terms energy: -163.868790 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.760 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: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -588.771418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342596 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.000 local terms energy: -156.992138 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -49.549 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -587.623670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875456 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.004 local terms energy: -154.753460 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -569.660495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949533 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.020 local terms energy: -150.461102 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -550.301236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.301236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356808 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.027 local terms energy: -142.609261 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -47.219 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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -565.222070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.222070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929925 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.001 local terms energy: -147.374052 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -533.522028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.522028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.174679 (E_RNA) where: Base-Base interactions energy: -399.886 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.002 local terms energy: -134.286483 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -498.557928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.014769 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -134.114 Base-Backbone interact. energy: 0.504 local terms energy: -132.860846 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -38.857 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -605.433938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.433938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472639 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.042 local terms energy: -159.025133 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.580 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.758286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.758286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150427 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.002 local terms energy: -160.400642 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -597.818784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191351 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.001 local terms energy: -159.833544 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -597.401703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607027 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.001 local terms energy: -160.413104 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -576.522286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.522286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906144 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.148 local terms energy: -146.460073 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -47.521 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -586.625582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.625582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.057787 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.016 local terms energy: -154.433717 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.661 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: 318 Temperature: 1.200000 Total energy: -563.991145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.991145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900347 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.016 local terms energy: -143.740571 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -552.894925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237751 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.005 local terms energy: -133.092769 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -537.704175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.704175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.236371 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.008 local terms energy: -127.794056 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -42.917 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: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -483.206275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.206275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.572520 (E_RNA) where: Base-Base interactions energy: -357.542 where: short stacking energy: -136.433 Base-Backbone interact. energy: 1.055 local terms energy: -128.085512 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.081517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.621087 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.001 local terms energy: -171.720160 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -600.743100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919854 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.004 local terms energy: -165.298511 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.151134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401389 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.045 local terms energy: -165.572308 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.848 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: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -593.237152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267974 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.001 local terms energy: -159.079923 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -582.775938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985319 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.009 local terms energy: -154.876162 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.974 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -582.848745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.848745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280481 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.043 local terms energy: -156.099450 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -570.757394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903175 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.001 local terms energy: -148.141682 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -558.842856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.303252 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.125 local terms energy: -138.871669 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -543.529117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.529117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024737 (E_RNA) where: Base-Base interactions energy: -404.042 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.127 local terms energy: -139.855436 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.761 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: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -478.207731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.207731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.187035 (E_RNA) where: Base-Base interactions energy: -360.449 where: short stacking energy: -133.296 Base-Backbone interact. energy: 1.095 local terms energy: -125.287857 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -608.773426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.773426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.870030 (E_RNA) where: Base-Base interactions energy: -445.299 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.240 local terms energy: -163.330770 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -51.253 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -599.542473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782448 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.047 local terms energy: -167.469930 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -594.075265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.619891 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.000 local terms energy: -155.679739 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -597.055605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404330 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.000 local terms energy: -162.516211 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -579.342707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.628575 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.587 local terms energy: -160.665603 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -572.966506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.966506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264967 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.001 local terms energy: -155.451235 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -50.538 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -565.725663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397136 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.012 local terms energy: -145.276563 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -50.162 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -559.124411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.124411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087498 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.002 local terms energy: -150.139469 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -525.282481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.282481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.943552 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.007 local terms energy: -137.972954 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -492.147316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.306588 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -126.768 Base-Backbone interact. energy: 0.556 local terms energy: -137.943248 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 1.159 (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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -606.689524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.689524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.041227 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.412 local terms energy: -166.315275 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -604.817799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.938923 (E_RNA) where: Base-Base interactions energy: -445.693 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.000 local terms energy: -159.245843 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.466 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.186524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.381690 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.002 local terms energy: -157.200113 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -586.762118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.762118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931733 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.185 local terms energy: -162.033400 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -47.853 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -595.007831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.007831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317703 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -173.871 Base-Backbone interact. energy: -0.001 local terms energy: -158.363899 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.072 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: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -573.496820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.837060 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.004 local terms energy: -154.028899 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -559.258912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.258912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790294 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.002 local terms energy: -145.631349 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -46.928 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -558.417109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979375 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.000 local terms energy: -152.707089 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.562 (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: 321 Temperature: 1.300000 Total energy: -517.753346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.753346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103805 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.001 local terms energy: -140.090929 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -45.863 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -457.472090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.472090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.180781 (E_RNA) where: Base-Base interactions energy: -329.787 where: short stacking energy: -123.110 Base-Backbone interact. energy: -1.050 local terms energy: -131.343693 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -615.417146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.417146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.590572 (E_RNA) where: Base-Base interactions energy: -447.317 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.003 local terms energy: -168.270628 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.837878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.837878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940803 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.004 local terms energy: -166.362753 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -594.572209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.933300 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.035 local terms energy: -161.197379 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -583.961838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.961838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189217 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.001 local terms energy: -151.384703 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -567.481581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.481581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.611854 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.002 local terms energy: -141.808166 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -593.980559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.315174 (E_RNA) where: Base-Base interactions energy: -440.041 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.000 local terms energy: -154.273707 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -51.494 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: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -578.078669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564025 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.289 local terms energy: -153.549751 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -567.877721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.877721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384445 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.002 local terms energy: -146.044060 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -529.526607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.526607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.305460 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.007 local terms energy: -116.642705 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -476.751002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.751002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996326 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.241 local terms energy: -117.216734 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.875036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.008606 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.001 local terms energy: -170.318614 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -49.150 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -614.782978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.782978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.079656 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.001 local terms energy: -171.304637 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -52.797 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: 323 Temperature: 1.000000 Total energy: -596.948329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.136205 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.030 local terms energy: -164.475861 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -592.829465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.829465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.450200 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -175.861 Base-Backbone interact. energy: -0.002 local terms energy: -157.434429 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.926 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: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -568.924486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.924486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.174474 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.002 local terms energy: -141.176705 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -583.594050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888031 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.004 local terms energy: -152.435863 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -572.321205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.997350 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.001 local terms energy: -156.586175 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -552.624692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.398387 (E_RNA) where: Base-Base interactions energy: -413.619 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.008 local terms energy: -139.771683 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -562.250577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.399242 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.003 local terms energy: -145.300267 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -483.894566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.894566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.269173 (E_RNA) where: Base-Base interactions energy: -370.494 where: short stacking energy: -138.641 Base-Backbone interact. energy: 1.315 local terms energy: -120.089969 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -613.599289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.599289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.881187 (E_RNA) where: Base-Base interactions energy: -445.821 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.000 local terms energy: -168.060272 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -604.767972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.884548 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.003 local terms energy: -159.283765 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -595.736725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943110 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.177 local terms energy: -162.206696 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.757892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.757892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007771 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.011 local terms energy: -154.645686 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.566 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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -587.925782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.925782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054471 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.168 local terms energy: -163.786563 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -555.230814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509998 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.065 local terms energy: -132.483293 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -43.801 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -572.343839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720792 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.001 local terms energy: -136.221631 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.083 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -558.305212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.728639 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.509 local terms energy: -147.518430 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -546.688968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.688968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941960 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.012 local terms energy: -136.795479 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -477.478055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.478055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.902565 (E_RNA) where: Base-Base interactions energy: -352.171 where: short stacking energy: -131.379 Base-Backbone interact. energy: -1.567 local terms energy: -129.164162 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -611.654328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.654328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727126 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.000 local terms energy: -163.912988 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -595.320744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.320744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613930 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.227 local terms energy: -159.781874 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -604.149777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338280 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.003 local terms energy: -165.282547 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -597.724548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875322 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.000 local terms energy: -166.100067 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -52.590 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -577.324905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497458 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.001 local terms energy: -153.239566 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -584.908638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403526 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.659922 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -561.670387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.670387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941618 (E_RNA) where: Base-Base interactions energy: -410.867 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.083 local terms energy: -150.991356 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -47.503 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -574.809828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037672 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.001 local terms energy: -152.993185 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.751 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: 325 Temperature: 1.300000 Total energy: -559.923903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.923903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258777 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.327 local terms energy: -143.763676 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -490.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836351 (E_RNA) where: Base-Base interactions energy: -365.101 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.524 local terms energy: -125.211636 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.578307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980446 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.001 local terms energy: -170.602287 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -51.315 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -595.559480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.559480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673915 (E_RNA) where: Base-Base interactions energy: -442.701 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.224 local terms energy: -155.784145 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -606.081580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.081580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.177339 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.000 local terms energy: -166.444912 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -52.799 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -588.346497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.670024 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.042 local terms energy: -158.379435 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -575.260029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449138 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.003 local terms energy: -155.817800 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -579.092525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304202 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.002 local terms energy: -151.958434 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.986 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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -547.974710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.974710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.254081 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.046 local terms energy: -136.590678 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -564.611412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.611412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.822359 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.124 local terms energy: -147.470223 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -538.666643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.666643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.064374 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.005 local terms energy: -128.700914 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -44.397 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: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -477.618801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.618801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.957014 (E_RNA) where: Base-Base interactions energy: -353.768 where: short stacking energy: -131.761 Base-Backbone interact. energy: 0.906 local terms energy: -128.095434 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 3.338 (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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -610.721482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.721482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167699 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.009 local terms energy: -173.364811 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.090 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: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -603.425392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.425392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.695065 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.575 local terms energy: -167.258250 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -52.247 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -591.785224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934687 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.019 local terms energy: -158.058904 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -593.886719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181454 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.558 local terms energy: -159.304744 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.311 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: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -579.476803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859453 (E_RNA) where: Base-Base interactions energy: -424.394 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.871 local terms energy: -155.611165 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -569.672309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963688 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.017 local terms energy: -147.990362 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -546.593903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.593903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.790570 (E_RNA) where: Base-Base interactions energy: -417.714 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.005 local terms energy: -129.072020 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -571.490617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.490617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130921 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.001 local terms energy: -156.684321 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -47.901 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -544.856682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.356066 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.051 local terms energy: -128.192532 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.499 (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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -503.742814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.742814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.516896 (E_RNA) where: Base-Base interactions energy: -374.445 where: short stacking energy: -138.874 Base-Backbone interact. energy: 0.505 local terms energy: -133.577048 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.182556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403071 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.001 local terms energy: -166.384404 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -603.156834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353330 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.000 local terms energy: -161.723371 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -598.645286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730016 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.003 local terms energy: -152.980123 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -579.714691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.089596 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.220 local terms energy: -153.663473 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -585.859479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.619949 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.005 local terms energy: -150.021697 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -571.338086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.338086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.705275 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.240 local terms energy: -137.186266 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -564.255670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404072 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.042 local terms energy: -136.220840 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -555.719998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143224 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.159 local terms energy: -147.992228 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -46.100 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -549.314520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.579808 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.282248 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -45.731 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -479.119501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.119501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.757718 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.534 local terms energy: -116.814599 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -612.135206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.135206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.384255 (E_RNA) where: Base-Base interactions energy: -451.782 where: short stacking energy: -179.714 Base-Backbone interact. energy: -0.001 local terms energy: -160.601809 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -52.638 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -612.478999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.478999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.736860 (E_RNA) where: Base-Base interactions energy: -446.887 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.001 local terms energy: -165.849530 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -592.937132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225413 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.001 local terms energy: -157.775394 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -584.994705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.542955 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.123 local terms energy: -158.515549 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -578.963159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.963159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.386308 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.002 local terms energy: -145.823969 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -574.694001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374602 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.009 local terms energy: -152.639363 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -47.420 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: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -566.628222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075948 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.001 local terms energy: -149.067170 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -561.710984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150853 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.005 local terms energy: -147.194404 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.052 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: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -522.806686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.806686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.496301 (E_RNA) where: Base-Base interactions energy: -400.449 where: short stacking energy: -146.702 Base-Backbone interact. energy: 0.293 local terms energy: -123.340670 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -470.286947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.286947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669140 (E_RNA) where: Base-Base interactions energy: -360.661 where: short stacking energy: -134.493 Base-Backbone interact. energy: 1.872 local terms energy: -114.928888 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.243574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321812 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.001 local terms energy: -162.319449 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -51.336 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -604.537943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836808 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.003 local terms energy: -159.896471 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -580.823617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.082878 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.001 local terms energy: -151.394882 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -584.963537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288136 (E_RNA) where: Base-Base interactions energy: -439.709 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.001 local terms energy: -145.578144 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -589.745742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.745742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924188 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.403 local terms energy: -161.446423 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.947 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -580.553107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.553107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.667802 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.001 local terms energy: -144.225659 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.203 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -571.386863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621541 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.016 local terms energy: -150.640120 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.085 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -566.048593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248536 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.291 local terms energy: -141.828286 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -518.408662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.408662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.110247 (E_RNA) where: Base-Base interactions energy: -377.107 where: short stacking energy: -137.559 Base-Backbone interact. energy: -0.000 local terms energy: -142.002965 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -41.918 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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -496.249254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.249254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.857474 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.461 local terms energy: -123.120088 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -610.928676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.928676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.119279 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.001 local terms energy: -166.104256 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -611.160896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.160896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.420449 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -170.158939 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -584.652242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.652242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.815827 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.289 local terms energy: -158.256104 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -50.732 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -592.714398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.973107 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.355 local terms energy: -156.058303 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -577.503773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.503773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790129 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.001 local terms energy: -152.235180 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -582.143700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.225614 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.002 local terms energy: -155.167022 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.838 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -562.725737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010885 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.003 local terms energy: -130.044236 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -563.087732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293993 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.005 local terms energy: -146.998308 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -48.311 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -482.775369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.775369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.299159 (E_RNA) where: Base-Base interactions energy: -371.266 where: short stacking energy: -136.470 Base-Backbone interact. energy: 1.639 local terms energy: -114.671839 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -506.203488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.203488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685839 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -137.821 Base-Backbone interact. energy: 1.370 local terms energy: -129.197652 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -39.448 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: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -608.024944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.024944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598220 (E_RNA) where: Base-Base interactions energy: -447.816 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.001 local terms energy: -160.994684 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.156799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.259688 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.000 local terms energy: -165.981107 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -580.285894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.285894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.418365 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.002 local terms energy: -152.574237 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -587.148393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.148393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.514235 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.010 local terms energy: -155.318599 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -587.083731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723821 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.280 local terms energy: -148.728044 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -47.453 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -580.849695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.147596 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.001 local terms energy: -149.524215 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.965 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -559.940672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.940672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.349617 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.002 local terms energy: -137.072031 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -48.717 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -573.369279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914733 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.125 local terms energy: -148.076215 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -481.781075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.781075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.787175 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -134.891 Base-Backbone interact. energy: 0.989 local terms energy: -119.586020 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -495.215731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.215731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.829792 (E_RNA) where: Base-Base interactions energy: -364.192 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.074 local terms energy: -132.563712 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.843437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.028531 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.001 local terms energy: -167.977833 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -597.132985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.700887 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.005 local terms energy: -162.747549 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.120 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -594.253636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490998 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.004 local terms energy: -153.872793 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -583.821031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.821031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846437 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.239 local terms energy: -152.490842 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -596.405087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.405087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700728 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.043 local terms energy: -156.098495 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -566.669750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095714 (E_RNA) where: Base-Base interactions energy: -419.632 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.000 local terms energy: -148.322219 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -562.545231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.545231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713279 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.005 local terms energy: -150.177938 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -48.843 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -493.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066268 (E_RNA) where: Base-Base interactions energy: -363.799 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.537 local terms energy: -134.111512 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -564.196604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486455 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.001 local terms energy: -146.922914 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -506.481392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.481392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.106322 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.013 local terms energy: -138.607877 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -614.723436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.723436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.845611 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -177.168 Base-Backbone interact. energy: -0.001 local terms energy: -166.524115 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -600.513434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.513434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067163 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.002 local terms energy: -160.804633 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.567 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.373511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526527 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.005 local terms energy: -156.272478 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -576.871796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.452020 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.046 local terms energy: -149.741490 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.413 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -581.791097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148361 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.002 local terms energy: -157.672034 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.234 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: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -585.971065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347618 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.059 local terms energy: -147.892163 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -579.294919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.370710 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.002 local terms energy: -148.789096 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.994 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -505.109056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.109056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.632725 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -132.954 Base-Backbone interact. energy: 4.381 local terms energy: -134.820210 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -499.848681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.848681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.066871 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.016 local terms energy: -130.361550 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -552.991519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.991519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558430 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.006 local terms energy: -134.995075 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -613.411166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.411166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.592526 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.001 local terms energy: -174.339227 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -599.416006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.416006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487779 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.050 local terms energy: -171.602076 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -599.747378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.829570 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.006 local terms energy: -162.736853 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -50.272 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -596.462196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726700 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.009 local terms energy: -160.434957 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -581.172231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.172231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784462 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.001 local terms energy: -156.194015 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -587.073199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503967 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.001 local terms energy: -162.279974 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -570.814514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698499 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.001 local terms energy: -152.827211 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -511.601880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.601880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.274208 (E_RNA) where: Base-Base interactions energy: -369.454 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.515 local terms energy: -142.304816 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -36.282 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: 335 Temperature: 1.300000 Total energy: -502.824156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.824156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.438694 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -131.121 Base-Backbone interact. energy: 0.491 local terms energy: -126.320064 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -557.450330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615469 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.239 local terms energy: -146.064443 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -49.548 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -606.895447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.895447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.135148 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.005 local terms energy: -166.895165 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -609.527344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.527344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.681574 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -177.056 Base-Backbone interact. energy: -0.042 local terms energy: -161.952713 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.086 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -598.932763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243733 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.001 local terms energy: -157.541085 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -591.069872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608092 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.002 local terms energy: -158.001771 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -579.422837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453880 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.041 local terms energy: -151.291046 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -586.730192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942060 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.010 local terms energy: -153.588950 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.079 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -572.001803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.384486 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.239 local terms energy: -150.244323 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.387 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -514.177081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.177081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.640289 (E_RNA) where: Base-Base interactions energy: -392.657 where: short stacking energy: -141.249 Base-Backbone interact. energy: 4.716 local terms energy: -126.700004 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -503.821354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.821354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.072847 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.027 local terms energy: -121.556967 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -559.796391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.796391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.473321 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.001 local terms energy: -144.119690 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -603.269303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.269303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.308325 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.042 local terms energy: -163.341182 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -601.873988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.220473 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.004 local terms energy: -168.560843 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -52.434 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -593.274891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.274891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614413 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.001 local terms energy: -160.958953 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.172356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.465072 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.009 local terms energy: -162.696296 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.028 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -584.447418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.447418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029053 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.005 local terms energy: -155.915404 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -50.829 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -580.900015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.260131 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.001 local terms energy: -150.459876 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -563.246683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.246683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565964 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.013 local terms energy: -147.741752 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.674 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -509.463902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.616939 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.083 local terms energy: -126.717843 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -496.696227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.696227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.785948 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -137.517 Base-Backbone interact. energy: 1.551 local terms energy: -124.038462 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -545.639603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.639603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.860765 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.164 local terms energy: -141.407250 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -607.416684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.416684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621115 (E_RNA) where: Base-Base interactions energy: -444.292 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.002 local terms energy: -163.328913 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -600.274163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.428409 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -157.458546 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.955528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226085 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -171.494 Base-Backbone interact. energy: 0.741 local terms energy: -159.795352 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -592.890497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.890497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040379 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.003 local terms energy: -161.296319 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -591.917899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188818 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.004 local terms energy: -159.177072 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.545 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -577.881765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815565 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.001 local terms energy: -162.315578 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -576.718801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881717 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.001 local terms energy: -155.080063 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -499.485454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.485454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.367446 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.325 local terms energy: -122.306104 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -559.477763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238089 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.058 local terms energy: -151.060324 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -490.200644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.200644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.957024 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -144.584 Base-Backbone interact. energy: 1.915 local terms energy: -107.487605 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -604.053206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.326136 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.469 local terms energy: -166.470951 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -602.637736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783153 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.003 local terms energy: -166.190482 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -597.009320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163771 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.002 local terms energy: -158.839511 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -51.181 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.990649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.990649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099290 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.002 local terms energy: -151.921281 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -579.351995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.351995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.496803 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.003 local terms energy: -150.972611 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -589.941409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.941409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211865 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.002 local terms energy: -154.126470 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -593.157719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.448526 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.000 local terms energy: -167.625760 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -51.221 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: 339 Temperature: 1.250000 Total energy: -562.377125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709900 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.002 local terms energy: -154.149852 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.453 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: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -496.991654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.830874 (E_RNA) where: Base-Base interactions energy: -368.796 where: short stacking energy: -127.609 Base-Backbone interact. energy: 0.566 local terms energy: -129.601120 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -513.154296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.154296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762035 (E_RNA) where: Base-Base interactions energy: -377.929 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.014 local terms energy: -138.768692 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -606.223927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475261 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -170.117 Base-Backbone interact. energy: 0.174 local terms energy: -166.571321 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.384835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.384835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.469818 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.013 local terms energy: -163.722433 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -599.166127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.336253 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.001 local terms energy: -161.730374 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.607 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -591.533577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.111813 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -176.174 Base-Backbone interact. energy: -0.001 local terms energy: -150.167520 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -49.520 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -587.113559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.113559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240624 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.011 local terms energy: -150.028829 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -575.005277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443144 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.042 local terms energy: -151.775928 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -586.152918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422397 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.003 local terms energy: -153.501758 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -576.755999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.913209 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.002 local terms energy: -148.025020 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.726 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -486.683367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.585740 (E_RNA) where: Base-Base interactions energy: -362.191 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.004 local terms energy: -125.390752 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -463.312084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.312084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.535176 (E_RNA) where: Base-Base interactions energy: -355.832 where: short stacking energy: -131.987 Base-Backbone interact. energy: -0.065 local terms energy: -110.006772 where: bonds (distance) C4'-P energy: -6.413 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -607.932728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.932728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.030900 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.240 local terms energy: -165.709657 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -604.033653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.033653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.394208 (E_RNA) where: Base-Base interactions energy: -443.843 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.002 local terms energy: -160.548886 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -52.963 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -600.984672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.984672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.270846 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.005 local terms energy: -152.593503 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -590.552390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769554 (E_RNA) where: Base-Base interactions energy: -436.622 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.001 local terms energy: -154.147188 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -48.713 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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -595.149886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.149886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490175 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.000 local terms energy: -161.808196 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -51.046 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -586.602415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.602415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840445 (E_RNA) where: Base-Base interactions energy: -429.408 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.001 local terms energy: -157.430950 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.367 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: 341 Temperature: 1.200000 Total energy: -566.706327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.706327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016669 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.767 local terms energy: -155.733387 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.632 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: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -567.831111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037307 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.001 local terms energy: -137.720277 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -48.800 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: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -492.578522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.578522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.428227 (E_RNA) where: Base-Base interactions energy: -362.932 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.003 local terms energy: -131.493291 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -488.850834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.664134 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -138.478 Base-Backbone interact. energy: -0.944 local terms energy: -120.658247 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 4.813 (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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -610.873071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.873071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086722 (E_RNA) where: Base-Base interactions energy: -448.861 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.002 local terms energy: -162.223237 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -49.011 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: 342 Temperature: 0.950000 Total energy: -605.665855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063629 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -174.717 Base-Backbone interact. energy: 0.110 local terms energy: -163.501482 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -585.135365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469420 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.321 local terms energy: -159.958578 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.722 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -595.920913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.920913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123031 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.002 local terms energy: -162.827707 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.279 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: 342 Temperature: 1.100000 Total energy: -579.948878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.948878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293761 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.582 local terms energy: -149.160220 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -572.267991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.267991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.543963 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.001 local terms energy: -161.303862 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -563.731101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519153 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.006 local terms energy: -146.969455 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.062 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: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -566.094912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420810 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.004 local terms energy: -143.569478 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -484.306866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.306866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.873895 (E_RNA) where: Base-Base interactions energy: -377.641 where: short stacking energy: -137.994 Base-Backbone interact. energy: 0.261 local terms energy: -111.494269 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -484.381080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.381080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.268119 (E_RNA) where: Base-Base interactions energy: -353.362 where: short stacking energy: -137.897 Base-Backbone interact. energy: 0.853 local terms energy: -135.759853 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 3.887 (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: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -615.192752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.192752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.832596 (E_RNA) where: Base-Base interactions energy: -449.659 where: short stacking energy: -178.313 Base-Backbone interact. energy: -0.001 local terms energy: -166.173271 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.570248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.916133 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.007 local terms energy: -166.223306 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -47.735 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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -589.276329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.501237 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.002 local terms energy: -159.907405 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -593.232218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.239616 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.000 local terms energy: -152.588613 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -48.311 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -594.880663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.204002 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.281 local terms energy: -156.839039 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -576.576006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.933375 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.000 local terms energy: -167.056406 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -565.070673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.070673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302599 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.002 local terms energy: -145.278260 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -47.451 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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -563.323301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.323301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678668 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.125 local terms energy: -152.561174 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -485.026598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.026598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.109658 (E_RNA) where: Base-Base interactions energy: -355.729 where: short stacking energy: -128.019 Base-Backbone interact. energy: 1.105 local terms energy: -132.485815 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -463.621215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.621215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.381729 (E_RNA) where: Base-Base interactions energy: -354.388 where: short stacking energy: -130.107 Base-Backbone interact. energy: 0.040 local terms energy: -110.034407 where: bonds (distance) C4'-P energy: -1.670 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -38.374 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: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.794966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.794966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048023 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.000 local terms energy: -166.807829 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -600.566532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.566532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039796 (E_RNA) where: Base-Base interactions energy: -437.294 where: short stacking energy: -172.919 Base-Backbone interact. energy: 0.018 local terms energy: -163.764046 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -51.936 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -596.512962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658829 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.130 local terms energy: -162.176616 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -585.629914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750644 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.059 local terms energy: -152.023891 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.364 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -582.026924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.026924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.337035 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.224 local terms energy: -156.771706 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -585.342400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652232 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.001 local terms energy: -156.000611 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -577.070848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.070848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128643 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.002 local terms energy: -139.058786 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.746 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -552.995599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642372 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.017 local terms energy: -139.187380 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -43.481 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -508.103097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.103097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239547 (E_RNA) where: Base-Base interactions energy: -374.066 where: short stacking energy: -137.922 Base-Backbone interact. energy: 0.952 local terms energy: -136.124976 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -478.468440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.468440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.299244 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.129 local terms energy: -131.921046 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -612.574677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.574677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.759764 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.001 local terms energy: -168.717710 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.055 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -599.818479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192658 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.000 local terms energy: -160.472312 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -597.418658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.418658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.833196 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.003 local terms energy: -169.962311 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -583.739169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984743 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.001 local terms energy: -152.215433 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -585.390648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900303 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -149.465400 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -582.715035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859980 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.041 local terms energy: -155.339409 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.571 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -572.620892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.620892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.754067 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.001 local terms energy: -144.984460 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -556.137390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359191 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.001 local terms energy: -135.846469 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -509.538556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.152236 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -141.448 Base-Backbone interact. energy: 1.465 local terms energy: -130.006108 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 1.614 (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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -460.347265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.347265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.504005 (E_RNA) where: Base-Base interactions energy: -351.514 where: short stacking energy: -129.490 Base-Backbone interact. energy: -0.092 local terms energy: -110.898068 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -611.620928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.620928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.736113 (E_RNA) where: Base-Base interactions energy: -446.788 where: short stacking energy: -174.073 Base-Backbone interact. energy: -0.001 local terms energy: -164.947178 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -607.334026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.334026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.805830 (E_RNA) where: Base-Base interactions energy: -456.785 where: short stacking energy: -179.135 Base-Backbone interact. energy: -0.001 local terms energy: -153.144767 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -585.996488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.384504 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.282 local terms energy: -146.572571 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -46.396 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: 346 Temperature: 1.050000 Total energy: -600.838952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071368 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.334 local terms energy: -160.219166 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -591.917889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066469 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.001 local terms energy: -157.401341 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -583.854453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.923586 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -147.998585 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -557.768858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.768858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.070104 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.282 local terms energy: -133.394531 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -554.270915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.270915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.773778 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.001 local terms energy: -134.585884 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -504.596880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.596880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.778542 (E_RNA) where: Base-Base interactions energy: -375.800 where: short stacking energy: -138.333 Base-Backbone interact. energy: 0.682 local terms energy: -130.776001 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -476.327877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.327877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.480166 (E_RNA) where: Base-Base interactions energy: -352.466 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.090 local terms energy: -127.923979 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -610.993958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.350577 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.527 local terms energy: -166.798231 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -53.554 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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -599.094372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782802 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.042 local terms energy: -164.048744 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.821 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -602.100464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176476 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.000 local terms energy: -164.065274 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.102776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.214221 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.002 local terms energy: -151.882736 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -572.085442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468500 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.125 local terms energy: -147.718641 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.820199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083920 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.041 local terms energy: -144.720948 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -578.425343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477626 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -149.224394 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -557.830336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.412376 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.001 local terms energy: -152.972637 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -49.574 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -506.513028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.513028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609143 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -140.831 Base-Backbone interact. energy: 0.950 local terms energy: -127.717573 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.096 (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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -481.023651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.023651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.411252 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -142.803 Base-Backbone interact. energy: 0.624 local terms energy: -122.465057 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -607.684343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.684343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.894160 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.001 local terms energy: -167.055054 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -595.058026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.058026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.220214 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.012 local terms energy: -150.517036 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -602.424210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.424210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558168 (E_RNA) where: Base-Base interactions energy: -435.636 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.001 local terms energy: -166.921743 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.788 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -580.556582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000439 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.022 local terms energy: -154.048302 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -575.010892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.010892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014929 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.004 local terms energy: -150.868729 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -575.980270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.350837 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.469 local terms energy: -153.766314 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -46.743 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -561.489721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.489721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.616128 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.001 local terms energy: -133.211446 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -566.442583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740696 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.001 local terms energy: -154.904108 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -492.548136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.548136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.900543 (E_RNA) where: Base-Base interactions energy: -360.226 where: short stacking energy: -132.828 Base-Backbone interact. energy: -0.006 local terms energy: -134.668916 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -515.031410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.031410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.832486 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -133.748 Base-Backbone interact. energy: 0.528 local terms energy: -136.931101 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -38.189 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -606.194639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.194639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.425810 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.001 local terms energy: -164.588272 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.732 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -607.552509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.552509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923483 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.022 local terms energy: -171.070927 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -51.506 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -596.992694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465469 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.002 local terms energy: -153.163657 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -51.573 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: 349 Temperature: 1.050000 Total energy: -581.831496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313834 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.004 local terms energy: -148.465558 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -575.088319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.088319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.441287 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.000 local terms energy: -143.453901 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.353 (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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -570.679936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231698 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -162.204 Base-Backbone interact. energy: 0.610 local terms energy: -141.420979 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -43.943 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -559.448122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512386 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.211 local terms energy: -134.662733 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -553.643110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.643110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994272 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.002 local terms energy: -143.413976 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -48.607 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: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -494.857357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.857357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.450642 (E_RNA) where: Base-Base interactions energy: -353.163 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.504 local terms energy: -143.784048 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -498.423671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.423671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.162221 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -134.247 Base-Backbone interact. energy: 0.165 local terms energy: -135.870466 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 1.739 (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: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.779148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.921037 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.001 local terms energy: -171.067766 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -52.057 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: 350 Temperature: 0.950000 Total energy: -602.630617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.036946 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.637108 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -598.919365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.919365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186851 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.043 local terms energy: -160.958428 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -592.307869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352100 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -171.957 Base-Backbone interact. energy: 0.249 local terms energy: -151.826351 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -48.221 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -582.952921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066306 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.002 local terms energy: -150.972470 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -575.800125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047078 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -153.683178 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -563.000612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556839 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.010 local terms energy: -147.570313 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -47.842 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -563.804157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545682 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.044 local terms energy: -149.674940 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.729 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -500.143726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.143726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.932921 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -136.757 Base-Backbone interact. energy: -0.737 local terms energy: -137.029139 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -479.574342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.574342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.592906 (E_RNA) where: Base-Base interactions energy: -341.305 where: short stacking energy: -130.947 Base-Backbone interact. energy: -0.130 local terms energy: -141.158268 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -600.998852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163513 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.002 local terms energy: -161.671017 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -48.925 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -602.672483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896778 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.245 local terms energy: -163.530274 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -596.756218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947644 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.212 local terms energy: -155.476849 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -52.796 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -591.056456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261233 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.002 local terms energy: -157.669186 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -590.671580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858582 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.007 local terms energy: -163.683002 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.411 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -572.172212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.172212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.783859 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -159.629 Base-Backbone interact. energy: 0.055 local terms energy: -154.321940 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -47.022 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -563.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848636 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.001 local terms energy: -142.874856 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.063 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -575.842783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649364 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.001 local terms energy: -155.596015 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -515.294539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.294539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.371463 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -145.832 Base-Backbone interact. energy: -1.363 local terms energy: -127.807918 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -479.169630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.169630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.940539 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -141.503 Base-Backbone interact. energy: -2.247 local terms energy: -130.018971 where: bonds (distance) C4'-P energy: -9.405 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -606.876002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.008475 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.010 local terms energy: -170.997673 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -602.966295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.037739 (E_RNA) where: Base-Base interactions energy: -447.092 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.244 local terms energy: -155.701297 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -51.561 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -581.293555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.578299 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.002 local terms energy: -152.360557 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.285 (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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -580.470103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642106 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.130 local terms energy: -154.019789 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -585.411933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705141 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.000 local terms energy: -160.507029 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -586.102371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.456072 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.126 local terms energy: -158.243080 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -565.905756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.905756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.310725 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.290 local terms energy: -145.677525 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -558.715426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.715426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926028 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.003 local terms energy: -137.658365 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -504.564347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.564347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787891 (E_RNA) where: Base-Base interactions energy: -366.413 where: short stacking energy: -135.605 Base-Backbone interact. energy: -0.041 local terms energy: -141.333264 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 3.224 (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: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -501.924071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.924071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.523354 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -143.761 Base-Backbone interact. energy: 0.467 local terms energy: -121.328030 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -607.719078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.719078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.736854 (E_RNA) where: Base-Base interactions energy: -446.932 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.001 local terms energy: -162.084830 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -585.990140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487721 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.004 local terms energy: -145.877923 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.977 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -596.233800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.548592 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.007 local terms energy: -162.553219 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -591.253728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.253728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303032 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.240 local terms energy: -156.525179 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -49.424 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: 353 Temperature: 1.100000 Total energy: -580.444904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.553958 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -152.413016 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -585.955582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.103316 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.213 local terms energy: -150.072802 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.714 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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -561.074279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.074279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383207 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.005 local terms energy: -146.459610 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -561.869115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.210170 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.034 local terms energy: -144.699359 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.744 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -506.595619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.595619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.286212 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.333 local terms energy: -141.363938 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -490.707946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.707946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.801462 (E_RNA) where: Base-Base interactions energy: -371.778 where: short stacking energy: -138.494 Base-Backbone interact. energy: -1.475 local terms energy: -118.621898 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -603.728698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818824 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.006 local terms energy: -167.106249 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.957842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269063 (E_RNA) where: Base-Base interactions energy: -443.146 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.121942 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.772 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -598.110881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.110881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374223 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -175.104 Base-Backbone interact. energy: -0.001 local terms energy: -151.355896 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -50.441 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -585.473503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903994 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.003 local terms energy: -165.477909 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -585.171113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.332401 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.000 local terms energy: -165.016893 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.853 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -571.197468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.197468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520196 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -166.839 Base-Backbone interact. energy: 0.538 local terms energy: -145.568126 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -47.578 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -571.970388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.970388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361418 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.013 local terms energy: -145.512616 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -565.931900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405702 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.001 local terms energy: -150.628537 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -479.137291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.137291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.494675 (E_RNA) where: Base-Base interactions energy: -360.031 where: short stacking energy: -128.880 Base-Backbone interact. energy: 4.413 local terms energy: -124.876655 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 1.357 (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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -474.070836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.070836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.875526 (E_RNA) where: Base-Base interactions energy: -349.848 where: short stacking energy: -136.438 Base-Backbone interact. energy: -0.102 local terms energy: -127.926252 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -599.486585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.486585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.052153 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.004 local terms energy: -164.200705 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.661249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719377 (E_RNA) where: Base-Base interactions energy: -442.464 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.122 local terms energy: -160.133009 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -598.399302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727918 (E_RNA) where: Base-Base interactions energy: -439.425 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.000 local terms energy: -159.302399 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -48.338 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -591.411871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501881 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.000 local terms energy: -156.299638 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -586.921619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.921619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.105621 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -155.357460 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -576.219273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.219273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897514 (E_RNA) where: Base-Base interactions energy: -427.178 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.001 local terms energy: -150.046352 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -581.984630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.248334 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.000 local terms energy: -160.354867 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -566.991454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711354 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -145.898156 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -464.328174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294415 (E_RNA) where: Base-Base interactions energy: -351.061 where: short stacking energy: -128.558 Base-Backbone interact. energy: 1.454 local terms energy: -121.687330 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 6.966 (S_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: 355 Temperature: 1.350000 Total energy: -463.878636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.871073 (E_RNA) where: Base-Base interactions energy: -347.971 where: short stacking energy: -128.921 Base-Backbone interact. energy: 0.792 local terms energy: -121.691790 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -610.320469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.576978 (E_RNA) where: Base-Base interactions energy: -441.601 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.003 local terms energy: -168.973736 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.770 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -600.636283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.810520 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.002 local terms energy: -159.505817 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.074 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: 356 Temperature: 1.000000 Total energy: -602.717438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972370 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.796 local terms energy: -169.748959 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -50.119 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.116927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649749 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -165.303497 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -570.815304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.901223 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.048 local terms energy: -146.122050 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -567.090767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.090767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192103 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.001 local terms energy: -155.505094 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -47.075 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -566.484230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.484230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848315 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.005 local terms energy: -135.629425 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -569.270710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.917961 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.001 local terms energy: -144.160565 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.963 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -480.045545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.045545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.050301 (E_RNA) where: Base-Base interactions energy: -358.429 where: short stacking energy: -125.279 Base-Backbone interact. energy: -1.054 local terms energy: -123.567937 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -468.970228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.970228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.435105 (E_RNA) where: Base-Base interactions energy: -360.627 where: short stacking energy: -134.100 Base-Backbone interact. energy: 0.377 local terms energy: -110.184975 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -612.973995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.973995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.192029 (E_RNA) where: Base-Base interactions energy: -448.292 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.000 local terms energy: -167.278399 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -590.204666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516893 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.000 local terms energy: -161.627404 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.787 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: 357 Temperature: 1.000000 Total energy: -594.966314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225877 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.001 local terms energy: -159.094537 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -595.210921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381665 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -164.119490 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -576.792707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005745 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.001 local terms energy: -152.522118 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -572.912320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168701 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.001 local terms energy: -152.473838 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -580.734396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949034 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.001 local terms energy: -159.265924 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -487.851229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770007 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.303 local terms energy: -129.650118 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 2.919 (S_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: 357 Temperature: 1.300000 Total energy: -556.927000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.927000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198203 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.130 local terms energy: -132.271089 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -478.357141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.357141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.023488 (E_RNA) where: Base-Base interactions energy: -356.594 where: short stacking energy: -132.037 Base-Backbone interact. energy: 1.317 local terms energy: -124.746531 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -620.944885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.070560 (E_RNA) where: Base-Base interactions energy: -452.559 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.004 local terms energy: -169.324767 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -604.283874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.283874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415204 (E_RNA) where: Base-Base interactions energy: -444.320 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.001 local terms energy: -160.094444 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -596.411234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857156 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.001 local terms energy: -169.018264 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -600.475942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.475942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817781 (E_RNA) where: Base-Base interactions energy: -439.878 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.528 local terms energy: -160.411301 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -584.185833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534713 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -164.926 Base-Backbone interact. energy: 0.395 local terms energy: -152.175050 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -564.830571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612812 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.003 local terms energy: -144.430850 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -580.910734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155697 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.139 local terms energy: -150.676738 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -508.056099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.056099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.628890 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -137.578 Base-Backbone interact. energy: 1.142 local terms energy: -127.200196 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -40.118 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -552.208479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.208479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812042 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.001 local terms energy: -143.972726 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -496.059317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.059317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.637683 (E_RNA) where: Base-Base interactions energy: -372.330 where: short stacking energy: -135.001 Base-Backbone interact. energy: 0.649 local terms energy: -128.956737 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -40.130 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -608.483969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.483969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.583886 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.279 local terms energy: -164.332318 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -602.008302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.403354 (E_RNA) where: Base-Base interactions energy: -441.636 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.005 local terms energy: -160.761665 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -601.781409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170610 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.000 local terms energy: -160.663177 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -597.282548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656958 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.053 local terms energy: -163.738423 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -589.474684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727899 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.000 local terms energy: -160.733964 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -51.966 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -585.687450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.227579 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.632 local terms energy: -162.801661 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.540 (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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -581.141893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.141893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.167352 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.042 local terms energy: -153.113789 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -563.302767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411500 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.010 local terms energy: -142.097834 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.455 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -504.815549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.815549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.382664 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -139.617 Base-Backbone interact. energy: 0.033 local terms energy: -122.212031 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -497.323564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.323564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.288772 (E_RNA) where: Base-Base interactions energy: -360.589 where: short stacking energy: -138.349 Base-Backbone interact. energy: 2.428 local terms energy: -140.127528 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -36.017 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -609.251991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610219 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.003 local terms energy: -168.397931 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -605.335150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.335150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662053 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.854 local terms energy: -170.983340 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -595.693989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311920 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.015 local terms energy: -165.885886 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.218 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -595.458013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821153 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.000 local terms energy: -156.916610 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.085 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: 360 Temperature: 1.100000 Total energy: -587.003252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.003252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500650 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.243 local terms energy: -158.313487 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -587.547067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910353 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.044 local terms energy: -160.686680 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -51.239 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -565.553278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.553278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608054 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.005 local terms energy: -145.406818 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -571.756514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167607 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.001 local terms energy: -146.835209 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.197 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -507.423276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.423276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.911727 (E_RNA) where: Base-Base interactions energy: -365.978 where: short stacking energy: -131.599 Base-Backbone interact. energy: 4.573 local terms energy: -148.506621 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -479.958570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.958570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.294408 (E_RNA) where: Base-Base interactions energy: -350.527 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.379 local terms energy: -131.387960 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -613.893244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.893244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.971743 (E_RNA) where: Base-Base interactions energy: -450.990 where: short stacking energy: -177.585 Base-Backbone interact. energy: -0.001 local terms energy: -162.980686 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -48.574 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.926165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162788 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -166.446 Base-Backbone interact. energy: 1.720 local terms energy: -166.621089 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.917 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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -597.528898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.703561 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.044 local terms energy: -157.903520 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -592.214354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522161 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.042 local terms energy: -163.965300 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -581.520403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626672 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.000 local terms energy: -164.183519 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.699 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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -576.771115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.771115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146357 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.000 local terms energy: -155.717294 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.283 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -573.299545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.299545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597224 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -160.848 Base-Backbone interact. energy: 1.304 local terms energy: -147.039537 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -567.292139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666009 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.001 local terms energy: -143.306536 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -511.951278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.951278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608353 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -143.298 Base-Backbone interact. energy: 0.321 local terms energy: -124.533507 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -475.695480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.695480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.751788 (E_RNA) where: Base-Base interactions energy: -348.073 where: short stacking energy: -123.474 Base-Backbone interact. energy: -0.042 local terms energy: -131.637550 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -603.806065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.978740 (E_RNA) where: Base-Base interactions energy: -446.267 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.003 local terms energy: -157.708444 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -599.218134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552705 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.000 local terms energy: -159.681082 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -588.143633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.282048 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.341 local terms energy: -154.087328 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.825 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -591.132286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259336 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.003 local terms energy: -164.285611 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -52.526 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: 362 Temperature: 1.100000 Total energy: -587.518610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837215 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.000 local terms energy: -155.933417 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -576.587586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.130152 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.003 local terms energy: -152.629823 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.275 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: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -579.011519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433141 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.002 local terms energy: -156.354466 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -557.665230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.665230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833089 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.004 local terms energy: -141.505958 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -501.151813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.151813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.480416 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -134.742 Base-Backbone interact. energy: 0.304 local terms energy: -132.980461 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -475.011891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.011891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.038268 (E_RNA) where: Base-Base interactions energy: -366.567 where: short stacking energy: -136.970 Base-Backbone interact. energy: -0.324 local terms energy: -109.147540 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -603.371178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.371178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507546 (E_RNA) where: Base-Base interactions energy: -447.955 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.127 local terms energy: -155.425831 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -606.184181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.250325 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.001 local terms energy: -162.781313 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.826 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -604.716712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.716712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905229 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.063 local terms energy: -170.382371 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -591.068699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.097206 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.009 local terms energy: -156.453490 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -593.497828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.497828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.791472 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.156 local terms energy: -160.062492 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.302 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -576.990603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.990603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411120 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -163.401 Base-Backbone interact. energy: 0.665 local terms energy: -151.874536 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -582.661689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.661689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744904 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.001 local terms energy: -150.875948 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -46.609 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -571.113746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363610 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.292 local terms energy: -144.933594 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -496.450336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766374 (E_RNA) where: Base-Base interactions energy: -378.231 where: short stacking energy: -142.695 Base-Backbone interact. energy: -0.180 local terms energy: -120.355165 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 2.316 (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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -472.821714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.821714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.350233 (E_RNA) where: Base-Base interactions energy: -345.089 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.641 local terms energy: -133.620394 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -610.544560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.544560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.629236 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.044 local terms energy: -166.979841 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -48.896 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -607.994584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145711 (E_RNA) where: Base-Base interactions energy: -443.196 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.002 local terms energy: -165.198805 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -598.283182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.596172 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -161.931475 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.490 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -588.428567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.608205 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.010 local terms energy: -162.495908 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -572.219712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.219712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586404 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.001 local terms energy: -141.389817 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -578.440781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578179 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -142.692840 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -570.165067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.445217 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.013 local terms energy: -135.855414 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -48.188 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -562.412408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.616842 (E_RNA) where: Base-Base interactions energy: -416.280 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.001 local terms energy: -146.336454 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -48.200 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: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -468.230335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.230335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.477846 (E_RNA) where: Base-Base interactions energy: -358.360 where: short stacking energy: -130.282 Base-Backbone interact. energy: -0.124 local terms energy: -111.994053 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -482.440015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.440015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.290343 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.280 local terms energy: -121.842941 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -611.555766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.555766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.720153 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.001 local terms energy: -164.843857 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -49.755 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: 365 Temperature: 0.950000 Total energy: -604.734119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.734119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.886313 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.000 local terms energy: -165.444006 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.609 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -590.400469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755181 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.002 local terms energy: -162.482432 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -587.228048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537003 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.016 local terms energy: -158.366426 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -580.152200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.152200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464534 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.003 local terms energy: -152.331305 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.651801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963588 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.003 local terms energy: -159.817498 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -584.906574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.906574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.301170 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.007 local terms energy: -157.699664 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -50.097 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -559.565575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952132 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.001 local terms energy: -132.987659 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -488.910604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.910604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760230 (E_RNA) where: Base-Base interactions energy: -366.969 where: short stacking energy: -129.101 Base-Backbone interact. energy: 0.372 local terms energy: -123.163103 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -496.234034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.234034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.674809 (E_RNA) where: Base-Base interactions energy: -365.217 where: short stacking energy: -128.356 Base-Backbone interact. energy: 2.519 local terms energy: -133.976824 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -42.397 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -611.045061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.045061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.450525 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.000 local terms energy: -162.739140 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -48.689 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -604.221564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.221564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410397 (E_RNA) where: Base-Base interactions energy: -450.189 where: short stacking energy: -175.500 Base-Backbone interact. energy: -0.001 local terms energy: -154.220651 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -51.223 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -599.934659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.934659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038911 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.001 local terms energy: -157.752214 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.898064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107409 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.001 local terms energy: -148.719752 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -47.894 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -575.954923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.954923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353161 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.008 local terms energy: -155.339736 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.553 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -573.966291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.966291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.194779 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.004 local terms energy: -149.243568 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -550.507271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.507271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.816432 (E_RNA) where: Base-Base interactions energy: -415.241 where: short stacking energy: -163.182 Base-Backbone interact. energy: 0.000 local terms energy: -136.998254 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -559.608961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756858 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -158.872 Base-Backbone interact. energy: 0.105 local terms energy: -139.063263 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.467 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -482.354462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.354462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.402316 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -124.737 Base-Backbone interact. energy: -0.967 local terms energy: -124.194708 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -37.072 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: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -500.297708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.297708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.562441 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.376 local terms energy: -117.344409 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -614.123489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.123489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.572921 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.001 local terms energy: -169.888635 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -611.029251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.029251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.132579 (E_RNA) where: Base-Base interactions energy: -445.590 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.000 local terms energy: -165.541753 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -50.813 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -599.531896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.531896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660775 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.001 local terms energy: -167.094560 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -599.480590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649810 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.048 local terms energy: -158.023721 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -574.847836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.847836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039096 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.002 local terms energy: -146.288305 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -571.957960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.304346 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.010 local terms energy: -152.202019 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -571.482478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.631981 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.003 local terms energy: -153.387617 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -553.672212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.672212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997924 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.012 local terms energy: -132.344663 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -493.057015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.057015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066089 (E_RNA) where: Base-Base interactions energy: -370.432 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.462 local terms energy: -124.172313 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -490.428179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.428179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.932464 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -133.694 Base-Backbone interact. energy: 0.780 local terms energy: -125.980678 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -619.619958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.945595 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.001 local terms energy: -177.307465 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -602.070225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574887 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.000 local terms energy: -169.987782 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -593.991427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.534142 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -160.654911 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.057 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -593.762032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995153 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.002 local terms energy: -154.105563 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -589.624512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.928651 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.005 local terms energy: -157.982939 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -567.025061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.025061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.187997 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -164.751 Base-Backbone interact. energy: 0.617 local terms energy: -146.915181 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -555.015474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.015474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.563243 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.001 local terms energy: -145.884318 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -46.624 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -551.761387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.761387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.075587 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.043 local terms energy: -137.273909 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -486.569699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.569699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.469044 (E_RNA) where: Base-Base interactions energy: -357.531 where: short stacking energy: -136.872 Base-Backbone interact. energy: -1.005 local terms energy: -131.933560 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -465.913766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.913766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.244690 (E_RNA) where: Base-Base interactions energy: -357.270 where: short stacking energy: -134.094 Base-Backbone interact. energy: 4.702 local terms energy: -119.676657 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.299793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.299793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666943 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.018 local terms energy: -164.865172 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -599.735499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.735499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.876153 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.002 local terms energy: -155.675125 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -594.539610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.881515 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.013 local terms energy: -153.865035 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -51.299 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: 369 Temperature: 1.050000 Total energy: -592.355472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863312 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.002 local terms energy: -155.669284 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.099 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -578.266830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.454622 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.042 local terms energy: -151.078246 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -592.771357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.016798 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.002 local terms energy: -155.268698 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -50.282 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: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -565.807770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.807770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347272 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.007 local terms energy: -149.277439 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -565.494628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.309510 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.003 local terms energy: -155.142911 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -490.107130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.107130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.629266 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.276 local terms energy: -128.691366 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 2.522 (S_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: 369 Temperature: 1.350000 Total energy: -472.554581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.554581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.447820 (E_RNA) where: Base-Base interactions energy: -345.270 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.149 local terms energy: -136.029087 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 8.893 (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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -611.307713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.307713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.554154 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.003 local terms energy: -163.738751 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.149 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -606.783639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.834617 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -174.325 Base-Backbone interact. energy: -0.041 local terms energy: -157.798397 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.512 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -601.176039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686225 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.002 local terms energy: -162.738214 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -589.368446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.588832 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.239 local terms energy: -154.607131 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.405 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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -584.516429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.094894 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.000 local terms energy: -159.186241 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.881053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256097 (E_RNA) where: Base-Base interactions energy: -421.424 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.009 local terms energy: -153.071516 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -569.196415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567296 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.015 local terms energy: -144.752778 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -570.469359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.469359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551775 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.000 local terms energy: -145.303023 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -483.745284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.745284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.037499 (E_RNA) where: Base-Base interactions energy: -365.467 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.111 local terms energy: -119.459573 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 1.292 (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: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -486.584310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373239 (E_RNA) where: Base-Base interactions energy: -361.294 where: short stacking energy: -128.042 Base-Backbone interact. energy: -0.746 local terms energy: -125.333383 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -614.848022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.848022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.030361 (E_RNA) where: Base-Base interactions energy: -451.172 where: short stacking energy: -177.964 Base-Backbone interact. energy: -0.001 local terms energy: -163.857229 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -603.746499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.746499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.810959 (E_RNA) where: Base-Base interactions energy: -446.386 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.005 local terms energy: -157.780532 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.190563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.190563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.377985 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.001 local terms energy: -163.621938 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -591.494145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.494145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613859 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.003 local terms energy: -161.368640 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.609 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -578.536866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.536866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032388 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.008 local terms energy: -149.573160 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.955 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: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -575.626985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136134 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.239 local terms energy: -153.325351 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.762 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -565.378921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899082 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.167 local terms energy: -156.909689 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -49.270 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -574.445225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.445225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759384 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.003 local terms energy: -146.016718 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -485.677015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.677015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.166724 (E_RNA) where: Base-Base interactions energy: -371.956 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.076 local terms energy: -117.133813 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -476.954233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.954233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.304688 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -131.355 Base-Backbone interact. energy: 0.933 local terms energy: -114.148605 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -617.101446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.101446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.204152 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -175.661 Base-Backbone interact. energy: -0.124 local terms energy: -169.665759 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -49.236 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -599.777167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083466 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.000 local terms energy: -154.984661 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.691 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -591.531969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.919851 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.007 local terms energy: -159.413935 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.989 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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -589.135341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609097 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.002 local terms energy: -155.656224 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -584.358939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.719864 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.001 local terms energy: -160.867992 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -580.987696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.987696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359898 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.635545 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -571.683526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823848 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.001 local terms energy: -143.363308 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -51.466 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: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -553.046485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258913 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.001 local terms energy: -144.262453 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -491.065521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.065521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.037541 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -137.969 Base-Backbone interact. energy: 2.348 local terms energy: -126.309178 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -479.081612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.081612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.223121 (E_RNA) where: Base-Base interactions energy: -347.907 where: short stacking energy: -125.808 Base-Backbone interact. energy: -1.183 local terms energy: -136.132534 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -612.687442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.687442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.929606 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.413 local terms energy: -165.804654 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.427 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: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.296501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.296501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.750292 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.158777 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -598.671229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798522 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.038 local terms energy: -159.168330 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -591.700353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110393 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.002 local terms energy: -157.898285 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -585.051804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270934 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.002 local terms energy: -154.506042 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -567.456957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051200 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.004 local terms energy: -146.552976 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.867 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -580.824371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.898561 (E_RNA) where: Base-Base interactions energy: -426.660 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.004 local terms energy: -154.234635 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -51.255 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -558.864840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.864840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411078 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.004 local terms energy: -152.158247 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -506.028892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.028892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.747004 (E_RNA) where: Base-Base interactions energy: -372.394 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.913 local terms energy: -135.440695 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -492.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.425587 (E_RNA) where: Base-Base interactions energy: -372.307 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.311 local terms energy: -120.807608 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -614.125637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.125637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.416338 (E_RNA) where: Base-Base interactions energy: -450.873 where: short stacking energy: -177.385 Base-Backbone interact. energy: -0.001 local terms energy: -163.542784 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -52.555 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -601.067544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.067544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.246994 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.003 local terms energy: -159.001538 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.267 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: 374 Temperature: 1.000000 Total energy: -600.193392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301299 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -167.513716 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -52.140 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -593.426635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021428 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.001 local terms energy: -163.100274 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -577.051111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353179 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.002 local terms energy: -145.654738 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.544 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: 374 Temperature: 1.150000 Total energy: -581.695887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775050 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.001 local terms energy: -149.202890 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -573.807670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146862 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.018 local terms energy: -141.990127 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -563.237309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.237309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424177 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.126 local terms energy: -150.184623 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.555 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: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -486.572071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.572071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.077322 (E_RNA) where: Base-Base interactions energy: -367.384 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.198 local terms energy: -126.496117 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 7.505 (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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -482.288774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.288774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.621564 (E_RNA) where: Base-Base interactions energy: -356.227 where: short stacking energy: -138.176 Base-Backbone interact. energy: 0.477 local terms energy: -132.871455 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -604.386147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.598453 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.001 local terms energy: -159.067306 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -49.860 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -599.941675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.941675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188135 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.004 local terms energy: -162.646160 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -595.566433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.068728 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.001 local terms energy: -159.550240 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.265 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -570.425106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535582 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.307 local terms energy: -148.535088 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -585.322304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.518101 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.239 local terms energy: -148.202463 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.669 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: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -571.827725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.827725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385226 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.003 local terms energy: -150.684001 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.558 (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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.329944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.891965 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.015 local terms energy: -152.719710 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -557.132494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.664396 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.006 local terms energy: -146.696425 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -49.667 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -481.580132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.580132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.736871 (E_RNA) where: Base-Base interactions energy: -348.689 where: short stacking energy: -133.006 Base-Backbone interact. energy: 3.293 local terms energy: -139.341258 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -466.714940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.533917 (E_RNA) where: Base-Base interactions energy: -357.416 where: short stacking energy: -133.020 Base-Backbone interact. energy: -1.499 local terms energy: -109.618239 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -610.342527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.342527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.642221 (E_RNA) where: Base-Base interactions energy: -451.436 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.001 local terms energy: -159.205279 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.238 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: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -599.238101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.238101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.445890 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.001 local terms energy: -165.920460 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -596.571049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.022532 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.044 local terms energy: -162.542818 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -586.286239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.286239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.415288 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.002 local terms energy: -152.163812 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.490 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -564.901634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.167336 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.006 local terms energy: -141.021634 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -583.365036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668599 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.001 local terms energy: -156.382494 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.045 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -562.735490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.330817 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.045 local terms energy: -141.552576 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -571.319931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556440 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.290 local terms energy: -149.576508 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -492.058918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.058918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.220783 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -128.873 Base-Backbone interact. energy: 0.885 local terms energy: -133.872870 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -483.329492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.329492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.384783 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -128.598 Base-Backbone interact. energy: -0.685 local terms energy: -126.448171 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -612.817176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.817176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.079542 (E_RNA) where: Base-Base interactions energy: -452.704 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.000 local terms energy: -160.375558 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.430040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619611 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.005 local terms energy: -160.365292 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -49.710 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -593.585954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628272 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.003 local terms energy: -163.503310 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -578.664492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782988 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.003 local terms energy: -165.867604 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -49.873 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -587.034810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338317 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.002 local terms energy: -155.422680 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -576.496106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.918064 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.002 local terms energy: -151.745331 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -50.258 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -567.794868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909268 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.000 local terms energy: -154.886169 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -560.393105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.393105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.481426 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.003 local terms energy: -135.398464 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -491.053533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.053533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.823638 (E_RNA) where: Base-Base interactions energy: -376.474 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.776 local terms energy: -115.573983 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 1.770 (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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -496.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.579512 (E_RNA) where: Base-Base interactions energy: -379.567 where: short stacking energy: -139.610 Base-Backbone interact. energy: -1.000 local terms energy: -117.012277 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.547 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -606.344152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591226 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.003 local terms energy: -160.525182 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -606.771756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.771756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.945731 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.009 local terms energy: -168.571317 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -585.132348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.509643 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.002 local terms energy: -158.120043 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -46.956 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -590.553160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766764 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.002 local terms energy: -156.144015 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -593.028319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.238844 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.042 local terms energy: -155.967792 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -575.453809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852562 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.028 local terms energy: -148.253531 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.524 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: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -558.948309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290943 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.003 local terms energy: -144.819668 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -557.413624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067723 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.000 local terms energy: -148.902726 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.222 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -502.048749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.048749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.514478 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -141.455 Base-Backbone interact. energy: 1.406 local terms energy: -115.900016 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -501.272050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.961526 (E_RNA) where: Base-Base interactions energy: -369.351 where: short stacking energy: -136.625 Base-Backbone interact. energy: 1.013 local terms energy: -133.624081 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -40.358 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -605.866695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.866695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152394 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.008 local terms energy: -161.449129 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -46.811 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -597.594072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.594072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650516 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -155.827743 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -592.829561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.829561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021945 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -166.360 Base-Backbone interact. energy: 0.698 local terms energy: -164.279976 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -588.062969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586548 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.000 local terms energy: -160.026383 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.557 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: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -581.473730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.473730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015785 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.020 local terms energy: -159.184501 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.940 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -569.455887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571775 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.157 local terms energy: -150.324954 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -46.306 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -562.162245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539450 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.037 local terms energy: -153.757949 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.484 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -562.640299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.640299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.813018 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.001 local terms energy: -141.598777 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -519.616330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.616330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.466741 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -143.260 Base-Backbone interact. energy: -2.247 local terms energy: -137.589755 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -471.359529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.359529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.475727 (E_RNA) where: Base-Base interactions energy: -358.282 where: short stacking energy: -126.378 Base-Backbone interact. energy: 4.248 local terms energy: -119.441914 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 2.116 (S_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: -605.055933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.395847 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.001 local terms energy: -161.313938 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.195 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -598.345067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409674 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.911420 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -592.599409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.599409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943982 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.005 local terms energy: -153.049242 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -593.013281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377668 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.004 local terms energy: -159.712581 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.723 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -577.650566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.650566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837880 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.002 local terms energy: -144.515648 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -575.391257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.552380 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.050 local terms energy: -150.358087 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -49.895 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -569.569193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.569193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886175 (E_RNA) where: Base-Base interactions energy: -425.783 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.002 local terms energy: -144.101671 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -562.402616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.767211 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.002 local terms energy: -145.611601 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -511.170299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.170299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.106787 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.717 local terms energy: -138.239491 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -476.603640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.603640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865022 (E_RNA) where: Base-Base interactions energy: -349.917 where: short stacking energy: -123.346 Base-Backbone interact. energy: -2.225 local terms energy: -125.723112 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -597.748531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139098 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.002 local terms energy: -156.107150 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -597.986371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304349 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.002 local terms energy: -165.401042 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -592.861699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.861699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139886 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.002 local terms energy: -166.284293 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -572.521666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.521666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.058849 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.032 local terms energy: -146.428356 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -589.264334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381842 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.012 local terms energy: -164.204074 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -571.359209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698907 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.001 local terms energy: -136.267426 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -560.008340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394962 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.003 local terms energy: -137.400586 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -47.829 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -554.750917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564800 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.064 local terms energy: -146.477872 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -511.915898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.915898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.679585 (E_RNA) where: Base-Base interactions energy: -375.303 where: short stacking energy: -144.807 Base-Backbone interact. energy: 0.177 local terms energy: -137.553280 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -477.151480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.151480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.356161 (E_RNA) where: Base-Base interactions energy: -356.615 where: short stacking energy: -130.264 Base-Backbone interact. energy: 0.518 local terms energy: -125.258803 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -612.396717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.396717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503745 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -180.333 Base-Backbone interact. energy: -0.001 local terms energy: -166.748651 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -599.239478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.555263 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.001 local terms energy: -157.973513 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -595.418174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729037 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.001 local terms energy: -159.148300 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.732 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -572.163805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208667 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.001 local terms energy: -144.477657 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -582.155977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.155977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516071 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.004 local terms energy: -154.857247 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.432 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: 382 Temperature: 1.150000 Total energy: -581.678955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950393 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.000 local terms energy: -156.135594 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -566.555889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053574 (E_RNA) where: Base-Base interactions energy: -411.001 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.006 local terms energy: -156.046865 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -544.371043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.371043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.847172 (E_RNA) where: Base-Base interactions energy: -402.884 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.012 local terms energy: -141.951537 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -44.578 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -480.010831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.010831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.297404 (E_RNA) where: Base-Base interactions energy: -368.358 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.649 local terms energy: -115.290802 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -465.785757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.785757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.066020 (E_RNA) where: Base-Base interactions energy: -345.371 where: short stacking energy: -122.030 Base-Backbone interact. energy: 2.441 local terms energy: -125.136401 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -608.387716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.465777 (E_RNA) where: Base-Base interactions energy: -446.951 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.000 local terms energy: -161.514173 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -594.553175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.553175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161568 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.590 local terms energy: -154.435136 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.165018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.165018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389799 (E_RNA) where: Base-Base interactions energy: -442.490 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.001 local terms energy: -148.898958 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -50.987 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -586.402438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437877 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.129 local terms energy: -152.813384 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -580.083485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410287 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.008 local terms energy: -158.796741 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -571.701380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.025467 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.101 local terms energy: -155.993624 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -563.288172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.688901 (E_RNA) where: Base-Base interactions energy: -411.337 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.004 local terms energy: -152.610816 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -558.655627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.655627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.924706 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -158.903 Base-Backbone interact. energy: -1.078 local terms energy: -138.573719 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -499.744154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.744154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.319795 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -135.348 Base-Backbone interact. energy: -0.502 local terms energy: -129.877699 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -466.637870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.637870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.529890 (E_RNA) where: Base-Base interactions energy: -354.000 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.105 local terms energy: -114.425197 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -603.983588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.983588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306659 (E_RNA) where: Base-Base interactions energy: -444.962 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.010 local terms energy: -159.334281 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.042 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.419944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.419944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.643010 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.078 local terms energy: -169.237849 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -591.990026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374272 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.001 local terms energy: -158.940319 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -590.556186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.834188 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -156.016256 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -576.868901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.030598 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.001 local terms energy: -141.911595 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -577.668379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800415 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.326 local terms energy: -145.128518 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -584.631913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.631913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188332 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.003 local terms energy: -155.501908 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.335 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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -569.186709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.461554 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.001 local terms energy: -151.146016 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -484.809033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.809033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.466483 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -129.104 Base-Backbone interact. energy: 1.826 local terms energy: -130.715637 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -453.039325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.039325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.052423 (E_RNA) where: Base-Base interactions energy: -338.188 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.964 local terms energy: -116.900195 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -610.138411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.138411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307079 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.002 local terms energy: -164.475973 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -603.307769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.307769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428722 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.003 local terms energy: -164.987212 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.352 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -600.859509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.166871 (E_RNA) where: Base-Base interactions energy: -441.477 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.001 local terms energy: -160.648650 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -589.277544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.277544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643035 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.005 local terms energy: -153.248476 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -586.020247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324962 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.003 local terms energy: -150.630665 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -584.861873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.861873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110299 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.001 local terms energy: -151.725035 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -50.886 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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -565.226251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.226251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702536 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.051 local terms energy: -144.315663 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -562.700149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.890924 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.002 local terms energy: -136.378208 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -507.826532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.826532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.974063 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -135.491 Base-Backbone interact. energy: 3.654 local terms energy: -132.307121 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -448.800580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.800580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.899818 (E_RNA) where: Base-Base interactions energy: -336.368 where: short stacking energy: -108.584 Base-Backbone interact. energy: 0.727 local terms energy: -115.258469 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -606.250405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.250405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329426 (E_RNA) where: Base-Base interactions energy: -447.709 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.001 local terms energy: -158.619595 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.896 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: 386 Temperature: 0.950000 Total energy: -605.872955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.872955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246486 (E_RNA) where: Base-Base interactions energy: -443.574 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.280 local terms energy: -162.392232 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.736113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.790957 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.001 local terms energy: -166.392191 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.402 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -590.584929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866148 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.000 local terms energy: -157.485848 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -585.142826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504492 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.030 local terms energy: -156.436728 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -573.097582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.508146 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.028 local terms energy: -148.012016 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -564.318994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.318994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539238 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.123 local terms energy: -147.855336 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -574.950474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163643 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.025 local terms energy: -149.834200 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -491.539728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.539728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.630057 (E_RNA) where: Base-Base interactions energy: -357.394 where: short stacking energy: -137.559 Base-Backbone interact. energy: -0.660 local terms energy: -139.576054 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 6.090 (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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -449.055464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.055464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.410313 (E_RNA) where: Base-Base interactions energy: -344.208 where: short stacking energy: -126.925 Base-Backbone interact. energy: -0.213 local terms energy: -107.989785 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 3.355 (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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -605.275877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505686 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.045 local terms energy: -165.517138 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.540 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -610.140862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.140862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.541901 (E_RNA) where: Base-Base interactions energy: -443.329 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.001 local terms energy: -167.212696 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.156 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -593.820850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.153948 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.001 local terms energy: -163.717593 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -591.667345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.097975 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -170.706 Base-Backbone interact. energy: 1.725 local terms energy: -162.847202 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -584.560408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.796062 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.005 local terms energy: -149.613576 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -570.207359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.207359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.665791 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.296 local terms energy: -150.157408 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -572.689317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804722 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.001 local terms energy: -144.478424 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -557.509163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.509163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922843 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -156.067 Base-Backbone interact. energy: 1.517 local terms energy: -143.873031 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -494.715463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.715463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472285 (E_RNA) where: Base-Base interactions energy: -364.702 where: short stacking energy: -136.444 Base-Backbone interact. energy: 0.514 local terms energy: -135.284270 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -467.991144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.991144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.831896 (E_RNA) where: Base-Base interactions energy: -341.490 where: short stacking energy: -132.856 Base-Backbone interact. energy: -1.021 local terms energy: -129.321094 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -37.103 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -601.732571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.829158 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.010 local terms energy: -156.964844 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -50.685 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: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -607.194336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.318146 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.000 local terms energy: -164.666429 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -588.894457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.067983 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.001 local terms energy: -155.027142 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -598.084047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.084047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.433700 (E_RNA) where: Base-Base interactions energy: -432.733 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.001 local terms energy: -166.919021 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -572.114539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.114539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749417 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.006 local terms energy: -154.254090 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -589.235041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628370 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.001 local terms energy: -159.357923 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -52.309 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: 388 Temperature: 1.200000 Total energy: -571.854504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.854504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293397 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.008 local terms energy: -147.508850 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -552.226331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.579925 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.414 local terms energy: -138.901651 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -483.111629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.111629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.389529 (E_RNA) where: Base-Base interactions energy: -363.664 where: short stacking energy: -133.804 Base-Backbone interact. energy: 0.218 local terms energy: -120.944221 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -488.707797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.707797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.292235 (E_RNA) where: Base-Base interactions energy: -366.402 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.808 local terms energy: -122.082575 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -610.171003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.171003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533897 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.001 local terms energy: -170.406555 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -596.453481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.453481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823804 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.010 local terms energy: -164.573468 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -601.092377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.215775 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.124 local terms energy: -158.778373 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.729452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826595 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.000 local terms energy: -152.375625 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -577.378980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.378980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671568 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -167.119 Base-Backbone interact. energy: 0.810 local terms energy: -151.966611 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -577.779263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041126 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.165 local terms energy: -156.426440 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -575.623818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.907634 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.001 local terms energy: -152.562150 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -566.911217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073035 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.048 local terms energy: -146.567213 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -488.392577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.392577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731584 (E_RNA) where: Base-Base interactions energy: -359.568 where: short stacking energy: -134.708 Base-Backbone interact. energy: 0.647 local terms energy: -131.809733 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -491.478519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.478519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.153699 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -140.282 Base-Backbone interact. energy: 0.039 local terms energy: -117.549259 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -602.414050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.577860 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.001 local terms energy: -162.611327 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -603.712686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.712686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052347 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.009 local terms energy: -163.794005 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.095 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -597.245000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.443078 (E_RNA) where: Base-Base interactions energy: -449.018 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.002 local terms energy: -150.061496 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -601.824369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.956283 (E_RNA) where: Base-Base interactions energy: -440.250 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.001 local terms energy: -161.705287 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -585.696018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.876530 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.001 local terms energy: -148.163526 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.695 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -564.423030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.682406 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -168.299 Base-Backbone interact. energy: 0.642 local terms energy: -131.978778 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -569.618785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204730 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.002 local terms energy: -154.085342 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -46.552 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -580.100406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259200 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.003 local terms energy: -148.970844 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -508.767934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.767934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444380 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -137.507 Base-Backbone interact. energy: -1.061 local terms energy: -147.801254 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -479.516649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.516649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.808253 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -136.701 Base-Backbone interact. energy: -1.077 local terms energy: -113.106961 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -10.551 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -603.570130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.570130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703475 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -178.282 Base-Backbone interact. energy: -0.006 local terms energy: -160.452931 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.153469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322399 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.002 local terms energy: -163.139023 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -595.355135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680148 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.012 local terms energy: -161.346848 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -598.330805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475786 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.002 local terms energy: -170.784209 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -600.514993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.514993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729263 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.041 local terms energy: -161.600638 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.380 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: 391 Temperature: 1.150000 Total energy: -581.981723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123321 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.001 local terms energy: -156.316635 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -563.828029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.828029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469705 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -154.817 Base-Backbone interact. energy: 0.691 local terms energy: -152.879420 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -573.466820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.466820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.977591 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.000 local terms energy: -146.200047 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -496.063221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.063221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457822 (E_RNA) where: Base-Base interactions energy: -360.081 where: short stacking energy: -134.612 Base-Backbone interact. energy: -0.749 local terms energy: -136.628342 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -499.806131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.806131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.785881 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -136.170 Base-Backbone interact. energy: 0.623 local terms energy: -127.550267 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -35.479 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -611.858110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.858110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.200522 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.001 local terms energy: -170.109039 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.342 (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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -605.099972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646558 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.004 local terms energy: -171.340915 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -603.610762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006356 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -171.804707 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -587.363747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887232 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.009 local terms energy: -153.809441 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -585.984846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260321 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.002 local terms energy: -153.204247 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -593.598611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777464 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.123 local terms energy: -149.567297 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -566.313368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.313368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.519282 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.001 local terms energy: -136.464369 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -558.637424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301284 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.078 local terms energy: -145.191713 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -49.175 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -491.326706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.326706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065470 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -140.594 Base-Backbone interact. energy: 3.073 local terms energy: -140.237436 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -484.022233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.022233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.403608 (E_RNA) where: Base-Base interactions energy: -365.440 where: short stacking energy: -130.360 Base-Backbone interact. energy: 2.017 local terms energy: -122.980478 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -38.247 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: 393 Temperature: 0.900000 Total energy: -612.816900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.816900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.954561 (E_RNA) where: Base-Base interactions energy: -441.390 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.001 local terms energy: -171.563563 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.525 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -603.557739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964942 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -174.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.372343 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -605.798387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.798387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900411 (E_RNA) where: Base-Base interactions energy: -442.769 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.001 local terms energy: -163.129643 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.652 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: 393 Temperature: 1.050000 Total energy: -586.632677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844937 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.002 local terms energy: -156.669898 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.315 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -575.277786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865300 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.001 local terms energy: -148.257656 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.944 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -581.190250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488991 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.001 local terms energy: -158.949322 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -47.653 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: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -568.299052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552982 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.003 local terms energy: -157.528364 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -49.027 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -555.134412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.134412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.267129 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.041 local terms energy: -140.431182 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -491.723455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.723455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.888982 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.169 local terms energy: -136.575875 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -462.845690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.845690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.093795 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -132.453 Base-Backbone interact. energy: -0.315 local terms energy: -107.395649 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.957842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.143682 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.000 local terms energy: -165.459091 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.911 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -608.172608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395283 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.000 local terms energy: -169.109682 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -588.413986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661822 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.239 local terms energy: -156.387485 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -598.223617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370848 (E_RNA) where: Base-Base interactions energy: -444.069 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.000 local terms energy: -154.301928 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -584.716835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100465 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.001 local terms energy: -149.437812 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.311 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -571.344345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569840 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.003 local terms energy: -146.267661 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -569.146060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306887 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.001 local terms energy: -146.796055 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -564.443804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911335 (E_RNA) where: Base-Base interactions energy: -408.418 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.005 local terms energy: -156.488823 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -52.215 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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -490.005146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.454064 (E_RNA) where: Base-Base interactions energy: -363.394 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.522 local terms energy: -127.751260 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -468.986724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.986724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.880025 (E_RNA) where: Base-Base interactions energy: -356.051 where: short stacking energy: -135.256 Base-Backbone interact. energy: 0.260 local terms energy: -123.797404 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -614.320686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.320686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.543997 (E_RNA) where: Base-Base interactions energy: -453.740 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.041 local terms energy: -160.763251 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.163 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: 395 Temperature: 0.950000 Total energy: -594.720800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.904178 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.001 local terms energy: -158.975948 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -597.886982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.247088 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.197 local terms energy: -161.835390 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -595.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.419501 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.003 local terms energy: -154.160266 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -586.650573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827572 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.004 local terms energy: -161.473637 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -572.757049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.281160 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.028 local terms energy: -138.105320 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -46.222 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -566.792452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863412 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.137 local terms energy: -142.782351 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -571.740808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.740808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213519 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.004 local terms energy: -143.968067 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.857 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -493.280368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.280368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.589431 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -138.041 Base-Backbone interact. energy: 0.236 local terms energy: -125.312336 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -467.152669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.152669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.312662 (E_RNA) where: Base-Base interactions energy: -345.503 where: short stacking energy: -125.674 Base-Backbone interact. energy: -1.645 local terms energy: -121.249963 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -612.813744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.813744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.941162 (E_RNA) where: Base-Base interactions energy: -451.335 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.001 local terms energy: -161.604836 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -52.435 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: 396 Temperature: 0.950000 Total energy: -606.248926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.248926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450377 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.001 local terms energy: -162.149028 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -50.380 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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -599.158520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.158520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.489594 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.074 local terms energy: -169.985713 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -598.770602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.770602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.944201 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.001 local terms energy: -166.828402 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.159951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.159951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373715 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.005 local terms energy: -155.796483 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -46.808 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -581.146762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.234461 (E_RNA) where: Base-Base interactions energy: -425.090 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.004 local terms energy: -156.139609 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -568.633996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126400 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.001 local terms energy: -148.604402 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -574.205418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.458515 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.008 local terms energy: -149.216722 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -478.009840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.009840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489495 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.378 local terms energy: -101.443770 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -458.565449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.565449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.720234 (E_RNA) where: Base-Base interactions energy: -350.311 where: short stacking energy: -132.166 Base-Backbone interact. energy: -0.056 local terms energy: -111.475801 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -614.747724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.747724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.118560 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.000 local terms energy: -175.629428 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -52.362 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: 397 Temperature: 0.950000 Total energy: -601.076832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.227277 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.004 local terms energy: -164.793363 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -599.818794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213622 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.003 local terms energy: -165.057150 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.904 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -578.700333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866453 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.003 local terms energy: -153.242957 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -594.263003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354971 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.042 local terms energy: -154.626878 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -567.399421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.399421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.661300 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.002 local terms energy: -154.015432 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -583.278653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475287 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.005 local terms energy: -155.249242 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -571.650269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.650269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.024581 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.000 local terms energy: -146.817237 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -485.718362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.233805 (E_RNA) where: Base-Base interactions energy: -362.474 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.567 local terms energy: -124.193115 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -454.015062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.015062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.041589 (E_RNA) where: Base-Base interactions energy: -331.277 where: short stacking energy: -118.909 Base-Backbone interact. energy: 0.568 local terms energy: -127.333050 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -610.582964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.921314 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -175.362 Base-Backbone interact. energy: -0.001 local terms energy: -169.810117 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -50.077 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -606.802882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.899133 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.000 local terms energy: -166.445386 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -604.452733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.452733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.697629 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.002 local terms energy: -162.530619 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -587.711420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899104 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.001 local terms energy: -166.092585 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.372 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: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -580.020151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406496 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.004 local terms energy: -153.063020 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -586.937880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.937880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201140 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.032 local terms energy: -157.100426 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -577.660293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889718 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.001 local terms energy: -153.765901 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.526 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: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -565.112928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.112928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828303 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.798 local terms energy: -138.028401 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -470.290005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.290005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.160843 (E_RNA) where: Base-Base interactions energy: -351.294 where: short stacking energy: -129.260 Base-Backbone interact. energy: 3.524 local terms energy: -124.390098 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -505.420623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.420623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.643266 (E_RNA) where: Base-Base interactions energy: -378.245 where: short stacking energy: -135.873 Base-Backbone interact. energy: 1.304 local terms energy: -132.397505 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.204375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.204375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.512416 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.004 local terms energy: -162.030842 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -597.823130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937000 (E_RNA) where: Base-Base interactions energy: -441.706 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.002 local terms energy: -156.229732 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.896 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: 399 Temperature: 1.000000 Total energy: -602.280522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768220 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.000 local terms energy: -164.516430 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.424 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: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -585.402356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598467 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.025 local terms energy: -148.855622 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -585.468206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.468206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.826226 (E_RNA) where: Base-Base interactions energy: -439.371 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.003 local terms energy: -146.452692 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.889 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: 399 Temperature: 1.150000 Total energy: -588.710856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176945 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.002 local terms energy: -156.248260 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -580.820731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015834 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.281 local terms energy: -163.005249 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.509 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: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -564.920932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.382562 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.042 local terms energy: -148.763523 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -466.419193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.419193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.681456 (E_RNA) where: Base-Base interactions energy: -353.679 where: short stacking energy: -130.178 Base-Backbone interact. energy: -0.093 local terms energy: -118.908916 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -481.271750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.271750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.141527 (E_RNA) where: Base-Base interactions energy: -362.690 where: short stacking energy: -126.779 Base-Backbone interact. energy: -0.861 local terms energy: -118.590904 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -604.577371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.810460 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.000 local terms energy: -169.900933 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -49.593 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.798495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.798495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863871 (E_RNA) where: Base-Base interactions energy: -441.263 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.003 local terms energy: -162.597157 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -605.955538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.955538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.160605 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.289 local terms energy: -169.280712 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -51.165 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: 400 Temperature: 1.050000 Total energy: -583.523869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.523869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.667127 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.010 local terms energy: -148.395941 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -580.211550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.211550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327890 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.001 local terms energy: -165.924157 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.678 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -571.598648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021571 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.002 local terms energy: -142.239672 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -46.379 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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -566.884208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.884208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478496 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.000 local terms energy: -143.440131 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -559.062713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.062713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.299479 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.001 local terms energy: -142.847935 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.522 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -479.164000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.164000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.667953 (E_RNA) where: Base-Base interactions energy: -351.996 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.402 local terms energy: -132.269411 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -500.046503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.849706 (E_RNA) where: Base-Base interactions energy: -385.052 where: short stacking energy: -139.366 Base-Backbone interact. energy: 2.498 local terms energy: -118.295898 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.685026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.685026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685026 (E_RNA) where: Base-Base interactions energy: -441.099 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.000 local terms energy: -165.585228 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -612.965149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.965149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.499046 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -177.667 Base-Backbone interact. energy: -0.002 local terms energy: -166.913339 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.618 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: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -606.639645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.639645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805935 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -175.141 Base-Backbone interact. energy: 0.032 local terms energy: -161.160976 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -578.644195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814312 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.244 local terms energy: -143.507423 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -583.381733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948755 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.003 local terms energy: -151.780353 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -582.739228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387536 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -174.067 Base-Backbone interact. energy: -0.001 local terms energy: -146.095108 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -568.042072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.042072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591558 (E_RNA) where: Base-Base interactions energy: -416.696 where: short stacking energy: -159.002 Base-Backbone interact. energy: 0.024 local terms energy: -151.919385 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.139 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -562.201322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.739723 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.001 local terms energy: -147.259934 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.317 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -505.052652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.052652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.328921 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.596 local terms energy: -121.259715 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -490.502781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.502781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.429523 (E_RNA) where: Base-Base interactions energy: -369.472 where: short stacking energy: -131.901 Base-Backbone interact. energy: -0.601 local terms energy: -121.603183 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -614.717542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.717542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.795663 (E_RNA) where: Base-Base interactions energy: -447.391 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.001 local terms energy: -167.404290 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -50.256 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: 402 Temperature: 0.950000 Total energy: -600.941781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.941781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.221131 (E_RNA) where: Base-Base interactions energy: -447.964 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.014 local terms energy: -153.243025 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -590.289661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.502567 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.001 local terms energy: -157.236340 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -587.611059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120988 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.001 local terms energy: -155.305571 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -575.430070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785797 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.046 local terms energy: -147.268444 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.407 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -580.859298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238288 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.002 local terms energy: -151.978983 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.286 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: 402 Temperature: 1.200000 Total energy: -568.517089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996638 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.098160 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -562.765630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983204 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.001 local terms energy: -137.795573 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -47.459 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -500.303336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906711 (E_RNA) where: Base-Base interactions energy: -374.112 where: short stacking energy: -130.473 Base-Backbone interact. energy: -0.300 local terms energy: -126.494636 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -493.426761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.426761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.140409 (E_RNA) where: Base-Base interactions energy: -364.094 where: short stacking energy: -133.828 Base-Backbone interact. energy: -0.330 local terms energy: -130.716893 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 1.714 (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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -611.432072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.432072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.701055 (E_RNA) where: Base-Base interactions energy: -450.613 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.165 local terms energy: -160.923090 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -600.473442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.473442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.923743 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.082 local terms energy: -156.994949 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -600.527938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.527938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.741996 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.005 local terms energy: -164.491571 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.212 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -586.596312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.596312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.802915 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.045 local terms energy: -153.435372 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -585.281010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391788 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.002 local terms energy: -151.648213 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -573.141783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580790 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.162 local terms energy: -148.438732 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -573.723722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858507 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.284 local terms energy: -150.625812 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -46.805 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -559.298778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.017467 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.162 local terms energy: -147.998684 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -503.190812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.190812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.988089 (E_RNA) where: Base-Base interactions energy: -363.811 where: short stacking energy: -136.236 Base-Backbone interact. energy: 6.256 local terms energy: -146.432893 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -496.038651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.038651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.369330 (E_RNA) where: Base-Base interactions energy: -366.238 where: short stacking energy: -139.159 Base-Backbone interact. energy: -1.440 local terms energy: -130.691548 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -609.088580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.088580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.312628 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.043 local terms energy: -165.730901 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.184 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -613.324509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.324509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.679876 (E_RNA) where: Base-Base interactions energy: -448.342 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -165.336731 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.458 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -594.360015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.685055 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.001 local terms energy: -157.544243 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -595.991890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.991890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.058085 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -161.771104 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.552 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: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.005988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.005988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.147490 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.157 local terms energy: -153.942699 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -575.524814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.524814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831180 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.001 local terms energy: -147.658255 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -562.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689990 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.001 local terms energy: -151.978988 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -584.351963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665946 (E_RNA) where: Base-Base interactions energy: -425.899 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.500 local terms energy: -158.266143 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -505.403734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.403734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106671 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -136.099 Base-Backbone interact. energy: 0.595 local terms energy: -131.796184 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -37.820 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -494.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.186817 (E_RNA) where: Base-Base interactions energy: -348.223 where: short stacking energy: -128.531 Base-Backbone interact. energy: 0.869 local terms energy: -149.832965 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 2.350 (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: 405 Temperature: 0.900000 Total energy: -612.954170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.954170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.125733 (E_RNA) where: Base-Base interactions energy: -448.378 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.007 local terms energy: -164.813007 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -605.585597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.879442 (E_RNA) where: Base-Base interactions energy: -436.129 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.000 local terms energy: -169.750289 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -597.828721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352397 (E_RNA) where: Base-Base interactions energy: -442.097 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.006 local terms energy: -156.249072 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -602.787202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.787202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.933199 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.003 local terms energy: -168.498758 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -587.413059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573674 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.004 local terms energy: -161.904717 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.670 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -577.244242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.244242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622266 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.290 local terms energy: -163.008055 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -563.220561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.220561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941442 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.001 local terms energy: -156.937526 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -572.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.862529 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.002 local terms energy: -148.304039 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -48.385 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: 405 Temperature: 1.300000 Total energy: -493.223216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.223216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.544216 (E_RNA) where: Base-Base interactions energy: -367.268 where: short stacking energy: -135.457 Base-Backbone interact. energy: -1.823 local terms energy: -129.453873 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -483.600277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.600277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.468662 (E_RNA) where: Base-Base interactions energy: -358.730 where: short stacking energy: -139.658 Base-Backbone interact. energy: 1.605 local terms energy: -131.342941 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -623.087735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.087735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.157029 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.001 local terms energy: -175.869490 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -52.546 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -611.694244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.694244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.763748 (E_RNA) where: Base-Base interactions energy: -448.840 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.240 local terms energy: -164.042583 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -597.467647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563213 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -160.068994 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.012 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -595.151426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.552927 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.001 local terms energy: -159.696715 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -586.579017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.875299 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.001 local terms energy: -154.883693 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -587.115024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.263653 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.000 local terms energy: -153.266500 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -51.769 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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -561.985129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.985129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938300 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.003 local terms energy: -151.324247 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. 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: -565.232008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.232008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976255 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.005 local terms energy: -148.003358 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -492.672450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.242828 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.633 local terms energy: -128.679371 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -478.890145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.838200 (E_RNA) where: Base-Base interactions energy: -356.711 where: short stacking energy: -128.869 Base-Backbone interact. energy: 0.591 local terms energy: -124.718302 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -610.363207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.363207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717888 (E_RNA) where: Base-Base interactions energy: -449.523 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.001 local terms energy: -161.193570 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.945 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -607.788160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.788160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.024863 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.002 local terms energy: -162.307658 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -604.628338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795388 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.478 local terms energy: -167.113424 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -595.505231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.609471 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.005 local terms energy: -157.328573 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -51.435 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -581.259175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421501 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.008 local terms energy: -150.401435 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.976 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -581.837858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202610 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.281 local terms energy: -147.379818 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -47.687 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: 407 Temperature: 1.200000 Total energy: -572.562485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266312 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.005 local terms energy: -152.584953 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -572.653479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344459 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.156 local terms energy: -146.976860 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -486.769582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.769582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.786475 (E_RNA) where: Base-Base interactions energy: -360.193 where: short stacking energy: -128.203 Base-Backbone interact. energy: -0.880 local terms energy: -126.713689 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -490.811735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.288047 (E_RNA) where: Base-Base interactions energy: -363.123 where: short stacking energy: -128.977 Base-Backbone interact. energy: 0.659 local terms energy: -129.824699 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -605.930568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487528 (E_RNA) where: Base-Base interactions energy: -447.990 where: short stacking energy: -177.009 Base-Backbone interact. energy: -0.122 local terms energy: -158.375219 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.858 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: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -607.618620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783120 (E_RNA) where: Base-Base interactions energy: -441.069 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.001 local terms energy: -166.713518 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -53.194 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: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -598.642988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.316975 (E_RNA) where: Base-Base interactions energy: -445.774 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.002 local terms energy: -153.588972 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -589.489179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941257 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.002 local terms energy: -154.702009 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.609 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: 408 Temperature: 1.100000 Total energy: -583.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589897 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.042 local terms energy: -151.864479 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -581.402105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765984 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.001 local terms energy: -146.439221 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -573.805276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.039920 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.246 local terms energy: -145.699719 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -565.935191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.935191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327763 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.158 local terms energy: -144.673400 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -49.961 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -499.911873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.911873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464427 (E_RNA) where: Base-Base interactions energy: -363.925 where: short stacking energy: -127.619 Base-Backbone interact. energy: -1.158 local terms energy: -135.381392 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -483.983374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.983374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.879572 (E_RNA) where: Base-Base interactions energy: -362.686 where: short stacking energy: -132.361 Base-Backbone interact. energy: 7.673 local terms energy: -133.866257 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -613.455212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.455212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.607654 (E_RNA) where: Base-Base interactions energy: -442.482 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.001 local terms energy: -171.125145 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -606.039639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376951 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.042 local terms energy: -164.253565 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -604.530344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.530344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665382 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.002 local terms energy: -162.262956 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.000491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298758 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.043 local terms energy: -161.288940 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -572.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957320 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.123 local terms energy: -145.450218 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -586.589705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.589705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.376085 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.004 local terms energy: -145.534846 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -566.881566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475178 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.362 local terms energy: -147.425473 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -567.693650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081886 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.000 local terms energy: -146.297646 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.424 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -482.982337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.982337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.452615 (E_RNA) where: Base-Base interactions energy: -355.611 where: short stacking energy: -130.999 Base-Backbone interact. energy: -0.191 local terms energy: -129.650891 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -484.905210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.905210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.226841 (E_RNA) where: Base-Base interactions energy: -367.954 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.834 local terms energy: -125.439154 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -613.301951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.301951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.479655 (E_RNA) where: Base-Base interactions energy: -448.447 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.001 local terms energy: -165.031012 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -606.846405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937577 (E_RNA) where: Base-Base interactions energy: -448.110 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.044 local terms energy: -158.783374 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -606.059686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.507020 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.125 local terms energy: -168.372121 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -593.268116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408107 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -170.899 Base-Backbone interact. energy: 0.081 local terms energy: -158.064643 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -587.399188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.898737 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.044 local terms energy: -146.096408 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -578.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.264516 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.001 local terms energy: -147.857779 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.646 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -578.781601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.284528 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.000 local terms energy: -155.889486 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -559.733521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.733521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241500 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.042 local terms energy: -145.724096 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -493.363288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.363288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476720 (E_RNA) where: Base-Base interactions energy: -365.395 where: short stacking energy: -140.736 Base-Backbone interact. energy: 0.163 local terms energy: -131.244403 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -488.937163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.937163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.656033 (E_RNA) where: Base-Base interactions energy: -359.248 where: short stacking energy: -134.587 Base-Backbone interact. energy: 0.650 local terms energy: -131.962964 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -610.539534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.539534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.670125 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.001 local terms energy: -165.991506 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -607.299227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.611330 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.156 local terms energy: -169.064730 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.321 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -601.507004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890593 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.001 local terms energy: -164.261136 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -592.515478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.515478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.026665 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.000 local terms energy: -156.640309 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -593.726530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855722 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.293 local terms energy: -158.720280 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.794 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -571.706036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363654 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.001 local terms energy: -147.147090 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -572.951724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.951724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.142818 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.122 local terms energy: -152.536834 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -549.084905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.084905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.807723 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.008 local terms energy: -132.596303 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -512.820679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.820679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.750291 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -141.504 Base-Backbone interact. energy: -1.298 local terms energy: -135.451460 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 3.930 (S_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: 411 Temperature: 1.350000 Total energy: -477.272495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.272495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.993365 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -127.266 Base-Backbone interact. energy: 0.491 local terms energy: -132.504876 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -611.766089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.988005 (E_RNA) where: Base-Base interactions energy: -447.070 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.001 local terms energy: -164.917031 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -597.509080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.509080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782070 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.002 local terms energy: -168.805701 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.956 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -602.451325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.451325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.569731 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.001 local terms energy: -162.370812 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -595.933658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.110920 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.002 local terms energy: -162.028966 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -578.712925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.712925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.762571 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.001 local terms energy: -142.016556 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -581.551313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.878918 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.002 local terms energy: -158.693844 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -569.611998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194699 (E_RNA) where: Base-Base interactions energy: -416.953 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.001 local terms energy: -153.240397 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.790 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: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -560.663750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.161771 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.003 local terms energy: -146.819305 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -503.137720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.137720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.750050 (E_RNA) where: Base-Base interactions energy: -373.917 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.323 local terms energy: -129.510012 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -11.044 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -481.741566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.858983 (E_RNA) where: Base-Base interactions energy: -359.437 where: short stacking energy: -128.826 Base-Backbone interact. energy: 0.605 local terms energy: -128.480374 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -613.348044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.348044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.461658 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.001 local terms energy: -163.977672 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -607.224332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.224332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.325375 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.001 local terms energy: -167.067876 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.880 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -594.365907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389108 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.002 local terms energy: -161.687188 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -593.192060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.192060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574576 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.241 local terms energy: -163.558222 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -591.260458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.260458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.446162 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.041 local terms energy: -160.490730 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.348 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -575.870512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.870512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.109616 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.395 local terms energy: -149.332873 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -575.194223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598725 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.332 local terms energy: -160.213061 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -513.937216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.748549 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.155 local terms energy: -136.653979 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -556.645992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.645992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025342 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.013 local terms energy: -136.599297 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -499.301988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.301988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.784818 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -132.236 Base-Backbone interact. energy: 0.184 local terms energy: -134.064703 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -613.113859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.113859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.170865 (E_RNA) where: Base-Base interactions energy: -446.451 where: short stacking energy: -175.860 Base-Backbone interact. energy: -0.006 local terms energy: -166.713745 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.810 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -610.532449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.532449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.671505 (E_RNA) where: Base-Base interactions energy: -451.005 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.001 local terms energy: -159.665428 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -53.089 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: 414 Temperature: 1.000000 Total energy: -595.704887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.916160 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.008 local terms energy: -158.194436 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.131 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -584.287933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.618548 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.012 local terms energy: -164.027664 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -579.659490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.659490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.779164 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.002 local terms energy: -147.878536 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -49.457 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -577.827988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.827988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.106757 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.016 local terms energy: -143.945528 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.475 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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -575.752769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.958537 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.005 local terms energy: -149.564619 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -503.561379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.561379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.418295 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -139.753 Base-Backbone interact. energy: 1.988 local terms energy: -134.183556 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 4.857 (S_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: 414 Temperature: 1.300000 Total energy: -480.649539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.649539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.360528 (E_RNA) where: Base-Base interactions energy: -361.712 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.766 local terms energy: -121.697983 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -551.867094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951632 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.049 local terms energy: -138.396836 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -49.069 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -615.637687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.637687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.791949 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.001 local terms energy: -169.857422 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.934 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -607.446439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.446439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.506993 (E_RNA) where: Base-Base interactions energy: -448.510 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.003 local terms energy: -158.993545 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -52.279 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: 415 Temperature: 1.000000 Total energy: -599.033632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334673 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.000 local terms energy: -157.094259 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -48.546 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -590.121289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206418 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.001 local terms energy: -158.318921 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.984 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -586.621829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933455 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.002 local terms energy: -150.789319 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -584.239680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.239680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.575428 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.002 local terms energy: -151.428186 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -569.997313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498363 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.006 local terms energy: -149.721185 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -501.849163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.849163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.670633 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -142.851 Base-Backbone interact. energy: 1.328 local terms energy: -134.720627 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 6.821 (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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -488.869002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.825881 (E_RNA) where: Base-Base interactions energy: -378.957 where: short stacking energy: -136.256 Base-Backbone interact. energy: 2.410 local terms energy: -117.904663 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -547.675136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.675136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.532444 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.126 local terms energy: -140.322439 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -613.277791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.277791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.339111 (E_RNA) where: Base-Base interactions energy: -450.882 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.001 local terms energy: -162.456068 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -52.677 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: 416 Temperature: 0.950000 Total energy: -610.310318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.310318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.569667 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.002 local terms energy: -170.782385 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -51.751 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: 416 Temperature: 1.000000 Total energy: -597.068517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.327811 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.002 local terms energy: -154.823972 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -587.934102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.934102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420321 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.001 local terms energy: -153.395953 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -594.193464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515585 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.041 local terms energy: -155.669608 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -50.107 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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -577.988329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.084724 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.002 local terms energy: -151.904006 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -566.604943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.604943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.254186 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.008 local terms energy: -149.831910 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.512 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -510.534144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.983149 (E_RNA) where: Base-Base interactions energy: -369.688 where: short stacking energy: -134.163 Base-Backbone interact. energy: 0.290 local terms energy: -142.585148 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -547.330928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.330928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611101 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.013 local terms energy: -137.223357 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -492.859769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.859769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.301667 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -147.897 Base-Backbone interact. energy: 0.569 local terms energy: -111.556554 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -612.986227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.986227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.623889 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -174.541 Base-Backbone interact. energy: -0.000 local terms energy: -170.530577 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -605.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.859914 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.049 local terms energy: -164.877915 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -602.568291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.568291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736889 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.001 local terms energy: -161.790665 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -52.228 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -586.808219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.044892 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.001 local terms energy: -150.719833 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -579.866941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.866941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.343159 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.000 local terms energy: -156.666247 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -571.582264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247066 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.042 local terms energy: -144.387477 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -551.905770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.905770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.508583 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.253 local terms energy: -137.491841 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -548.112320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344283 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.000 local terms energy: -139.705756 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -497.267985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.267985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.489618 (E_RNA) where: Base-Base interactions energy: -366.161 where: short stacking energy: -132.416 Base-Backbone interact. energy: 0.979 local terms energy: -133.307178 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -502.542241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.542241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525799 (E_RNA) where: Base-Base interactions energy: -378.061 where: short stacking energy: -131.867 Base-Backbone interact. energy: 3.327 local terms energy: -128.792032 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -612.886571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.886571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.301523 (E_RNA) where: Base-Base interactions energy: -446.631 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.001 local terms energy: -166.669471 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -609.229928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.229928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.379473 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.001 local terms energy: -165.085496 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.858 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -601.927699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.927699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164098 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.000 local terms energy: -160.758346 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -588.150474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.150474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.689476 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.002 local terms energy: -159.084217 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -580.614571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845313 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.002 local terms energy: -153.742583 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.216 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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -572.481064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.481064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.544028 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.003 local terms energy: -144.154073 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -585.189352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.630710 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.199 local terms energy: -157.782345 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -51.029 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -560.626241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920412 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.122 local terms energy: -143.249182 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -517.709387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.709387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.372680 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -148.156 Base-Backbone interact. energy: 4.887 local terms energy: -127.634406 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -39.664 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -507.623191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.623191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.219547 (E_RNA) where: Base-Base interactions energy: -381.297 where: short stacking energy: -143.541 Base-Backbone interact. energy: 1.627 local terms energy: -128.548803 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -612.984080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.984080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.056030 (E_RNA) where: Base-Base interactions energy: -449.059 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.001 local terms energy: -163.996599 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.701 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: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.813312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967620 (E_RNA) where: Base-Base interactions energy: -436.918 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.013 local terms energy: -168.037129 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -595.279073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507795 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.001 local terms energy: -158.040829 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.383 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -586.107306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459257 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.001 local terms energy: -156.446444 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.585 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -581.932175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.563013 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.002 local terms energy: -155.381496 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.237 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -585.169302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.169302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620004 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.001 local terms energy: -158.553557 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.145 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -576.345712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497989 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -146.389488 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.694 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: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -560.431364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847844 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.001 local terms energy: -138.533869 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -488.500331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.500331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.991936 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -130.748 Base-Backbone interact. energy: 2.494 local terms energy: -127.310959 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -497.869453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.778968 (E_RNA) where: Base-Base interactions energy: -382.432 where: short stacking energy: -144.090 Base-Backbone interact. energy: 3.583 local terms energy: -119.929339 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -607.953333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.079886 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.000 local terms energy: -168.378405 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -51.205 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: 420 Temperature: 0.950000 Total energy: -604.035425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205954 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.003 local terms energy: -162.936096 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.518 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: 420 Temperature: 1.000000 Total energy: -594.492400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.492400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628455 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.004 local terms energy: -155.841806 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -593.367494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479170 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.001 local terms energy: -159.183626 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.922 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -581.575937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.575937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693913 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -160.945 Base-Backbone interact. energy: 0.195 local terms energy: -156.387910 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -572.185953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403481 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.001 local terms energy: -139.687674 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -47.360 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -565.849147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.249125 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.000 local terms energy: -143.502275 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -558.384274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.384274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.612172 (E_RNA) where: Base-Base interactions energy: -404.473 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.018 local terms energy: -154.120574 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.205 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: 420 Temperature: 1.300000 Total energy: -501.666108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.666108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.989055 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -141.443 Base-Backbone interact. energy: 2.684 local terms energy: -135.828774 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -491.291039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.291039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.971574 (E_RNA) where: Base-Base interactions energy: -359.264 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.136 local terms energy: -133.571745 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -610.556715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.556715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.585760 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.212 local terms energy: -169.934923 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -603.661020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.661020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.957903 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.041 local terms energy: -162.822805 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -52.941 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: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -591.736339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018085 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.007 local terms energy: -163.192969 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -593.745178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.745178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921560 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.059 local terms energy: -163.931223 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -583.295535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.295535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785463 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.289 local terms energy: -153.453698 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -570.397337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950265 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.029 local terms energy: -150.599124 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -574.692270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294054 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.002 local terms energy: -156.553281 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -573.097294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412401 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -162.921 Base-Backbone interact. energy: 2.137 local terms energy: -149.604902 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -508.157862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.157862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.829087 (E_RNA) where: Base-Base interactions energy: -378.126 where: short stacking energy: -142.289 Base-Backbone interact. energy: 0.436 local terms energy: -132.268612 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -505.026438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.026438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.055053 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -135.971 Base-Backbone interact. energy: 0.534 local terms energy: -135.748138 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 2.029 (S_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: 422 Temperature: 0.900000 Total energy: -607.035018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.189433 (E_RNA) where: Base-Base interactions energy: -448.517 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.412 local terms energy: -158.260746 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.921 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -602.127514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511988 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.008 local terms energy: -158.237117 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.386 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: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -592.832362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067459 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.001 local terms energy: -155.975187 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.697 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: 422 Temperature: 1.050000 Total energy: -581.638324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.791037 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.002 local terms energy: -151.045560 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -584.759153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.047299 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.002 local terms energy: -147.472906 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -567.563902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.563902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919878 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.037 local terms energy: -140.122768 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.532988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.639047 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.017 local terms energy: -150.637618 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -546.573902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.573902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.362478 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.281 local terms energy: -140.623176 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -510.002756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.002756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.520375 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -141.753 Base-Backbone interact. energy: -1.103 local terms energy: -133.412239 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -37.079 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -509.678926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.678926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.404897 (E_RNA) where: Base-Base interactions energy: -375.280 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.713 local terms energy: -136.156571 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -615.187133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.447348 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.000 local terms energy: -171.602007 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -609.203564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.203564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358868 (E_RNA) where: Base-Base interactions energy: -449.540 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.002 local terms energy: -159.816650 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.998 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: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -598.063306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.063306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104010 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.002 local terms energy: -165.715276 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -589.341892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.549958 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.001 local terms energy: -152.355916 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -573.765776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384848 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.044 local terms energy: -147.877522 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.066 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -587.241028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484354 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.014 local terms energy: -158.719419 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.738 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: 423 Temperature: 1.200000 Total energy: -569.633984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834801 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -164.570 Base-Backbone interact. energy: 2.616 local terms energy: -145.681646 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -527.382166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.382166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.842978 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -141.346 Base-Backbone interact. energy: 2.183 local terms energy: -143.626949 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -537.230812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.230812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.636925 (E_RNA) where: Base-Base interactions energy: -396.007 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.239 local terms energy: -141.645169 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.406 (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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -506.734254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.734254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.106445 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -145.784 Base-Backbone interact. energy: 1.544 local terms energy: -127.198860 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -605.911737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001857 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.003 local terms energy: -161.022698 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.730 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -613.972012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.972012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267485 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.289 local terms energy: -168.861265 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -596.213743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577897 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.001 local terms energy: -167.301423 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -587.615410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.863190 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.001 local terms energy: -160.388770 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -48.878 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: 424 Temperature: 1.100000 Total energy: -580.104846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188517 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.134 local terms energy: -147.657272 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -577.300005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.632644 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.001 local terms energy: -144.495422 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -49.103 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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -561.546816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.035463 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.004 local terms energy: -157.564213 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -526.376748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.376748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689113 (E_RNA) where: Base-Base interactions energy: -394.916 where: short stacking energy: -152.926 Base-Backbone interact. energy: 0.103 local terms energy: -131.875797 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -516.835678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.835678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783218 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.629 local terms energy: -134.472934 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -501.290028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679722 (E_RNA) where: Base-Base interactions energy: -357.938 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.095 local terms energy: -144.645985 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -604.889184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.273180 (E_RNA) where: Base-Base interactions energy: -443.434 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.002 local terms energy: -161.837561 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.903709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.903709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.022826 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -176.514 Base-Backbone interact. energy: -0.001 local terms energy: -163.079591 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.187 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -592.323829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.323829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112718 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.290 local terms energy: -158.724824 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -591.600280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.600280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001592 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.001 local terms energy: -164.385915 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -50.651 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: 425 Temperature: 1.100000 Total energy: -581.849327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974618 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.158 local terms energy: -147.914458 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -49.486 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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -583.613506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.613506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654995 (E_RNA) where: Base-Base interactions energy: -431.229 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.291 local terms energy: -152.622881 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -565.627522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.627522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.416141 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.003 local terms energy: -154.826931 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -513.795009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.795009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.298898 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -146.037 Base-Backbone interact. energy: 1.925 local terms energy: -125.985767 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -520.215509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.215509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.504003 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -134.062 Base-Backbone interact. energy: -0.647 local terms energy: -134.657081 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -493.995027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.995027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.489779 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.100 local terms energy: -131.502499 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.613493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.613493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855217 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.005 local terms energy: -160.656863 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.203 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.515471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.609011 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.002 local terms energy: -161.425037 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -588.860514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134643 (E_RNA) where: Base-Base interactions energy: -434.265 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.001 local terms energy: -154.869277 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -46.540 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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.533623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.533623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693296 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.001 local terms energy: -158.970743 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -578.026875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.026875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277755 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.123 local terms energy: -149.164125 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -587.068518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.068518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386046 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.002 local terms energy: -152.384396 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -564.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284069 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.017 local terms energy: -146.764608 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -513.545939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.545939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.829775 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.183 local terms energy: -131.114759 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -490.195629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698800 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.001 local terms energy: -135.543100 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -499.887176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.887176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.131929 (E_RNA) where: Base-Base interactions energy: -371.407 where: short stacking energy: -142.785 Base-Backbone interact. energy: 2.991 local terms energy: -132.716087 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 1.245 (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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -606.263321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.263321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.507535 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -176.092 Base-Backbone interact. energy: -0.002 local terms energy: -153.377903 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -595.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309175 (E_RNA) where: Base-Base interactions energy: -440.052 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.004 local terms energy: -156.252787 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -597.392546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424893 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.000 local terms energy: -160.032617 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -591.345156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693706 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.001 local terms energy: -159.284166 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -583.786692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049420 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.001 local terms energy: -150.175752 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.491 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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -573.298441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.819461 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.001 local terms energy: -150.323365 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -575.778121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120298 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.001 local terms energy: -155.097772 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -530.437650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.437650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869890 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.379 local terms energy: -141.939014 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -496.273686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.626760 (E_RNA) where: Base-Base interactions energy: -369.579 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.009 local terms energy: -131.770605 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -505.192077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615051 (E_RNA) where: Base-Base interactions energy: -371.680 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.480 local terms energy: -133.455556 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -40.825 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -606.002730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.002730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416389 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.001 local terms energy: -167.145234 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -603.329109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629594 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.003 local terms energy: -163.691513 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -51.098 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -596.848278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226722 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.445 local terms energy: -164.500960 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -594.727428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908128 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -159.308424 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -588.628492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.879342 (E_RNA) where: Base-Base interactions energy: -429.947 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.002 local terms energy: -158.929480 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -50.118 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -580.145246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.145246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259032 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.005 local terms energy: -154.457134 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -47.996 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -576.807212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.158784 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.611 local terms energy: -156.895944 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -515.345611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.345611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.288292 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -142.479 Base-Backbone interact. energy: 0.851 local terms energy: -131.693065 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -502.566989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.566989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.366829 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.532 local terms energy: -128.405989 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -39.769 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -473.562480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.562480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.910556 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -126.084 Base-Backbone interact. energy: -0.136 local terms energy: -127.126901 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -609.008259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.008259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313704 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.021 local terms energy: -163.965790 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.724 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: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -597.075482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299845 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.002 local terms energy: -156.872817 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -600.182205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.538821 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -176.396 Base-Backbone interact. energy: -0.006 local terms energy: -156.032973 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -588.213740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332406 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.043 local terms energy: -157.071832 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -48.570 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -580.791605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.197472 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.002 local terms energy: -153.833147 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -587.269477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.269477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608907 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.042 local terms energy: -148.668443 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -51.336 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -590.607405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.607405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957489 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.011 local terms energy: -158.683006 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -513.392325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.392325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.903592 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -141.517 Base-Backbone interact. energy: 5.497 local terms energy: -130.566713 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -497.409955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.460231 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.041 local terms energy: -139.606085 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -490.775642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.775642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.035946 (E_RNA) where: Base-Base interactions energy: -369.861 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.006 local terms energy: -124.169562 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -605.857615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.871625 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.001 local terms energy: -163.555805 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -605.521807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.521807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.942154 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -175.806 Base-Backbone interact. energy: -0.001 local terms energy: -165.559728 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.756184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.323410 (E_RNA) where: Base-Base interactions energy: -436.679 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.000 local terms energy: -160.644299 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -589.405864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641794 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.014 local terms energy: -163.646437 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -587.154425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.154425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569239 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.007 local terms energy: -151.061261 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -578.613782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059296 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.000 local terms energy: -153.064327 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.070 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: 430 Temperature: 1.200000 Total energy: -570.142722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792974 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.001 local terms energy: -149.684019 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -513.807578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.807578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973249 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.038 local terms energy: -135.103889 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -527.180329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.180329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.276242 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.004 local terms energy: -129.826486 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -498.669541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.669541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.476861 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.365 local terms energy: -122.747606 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -610.799761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.069020 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.002 local terms energy: -172.014610 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -603.808611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.808611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.990693 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.292 local terms energy: -162.822021 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.967 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: 431 Temperature: 1.000000 Total energy: -601.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.462146 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.158 local terms energy: -165.753076 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.574901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978766 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.212 local terms energy: -155.987146 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -586.553867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.553867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721958 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.001 local terms energy: -152.317817 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -569.636300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.636300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887364 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.635 local terms energy: -147.958370 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -574.023235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254701 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.001 local terms energy: -150.511936 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -552.400463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.140805 (E_RNA) where: Base-Base interactions energy: -407.833 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.158 local terms energy: -145.149774 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.653 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: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -492.935476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.935476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.718999 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -135.503 Base-Backbone interact. energy: 0.176 local terms energy: -117.997899 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -482.095506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.095506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.828622 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -134.889 Base-Backbone interact. energy: 1.482 local terms energy: -125.424848 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -613.444321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.444321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.724964 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.002 local terms energy: -173.925086 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -613.555180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.555180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.746922 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.000 local terms energy: -166.626709 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -596.118155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329477 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.008 local terms energy: -163.099707 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -596.410306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.657680 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.004 local terms energy: -163.774486 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.081 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -586.610388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717099 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.291 local terms energy: -156.750561 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -586.285996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454294 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.001 local terms energy: -152.706434 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -573.318567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.318567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688122 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.517 local terms energy: -158.041751 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.251 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: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -553.543109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.722064 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.004 local terms energy: -140.596812 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -489.711623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.711623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.992916 (E_RNA) where: Base-Base interactions energy: -359.306 where: short stacking energy: -131.444 Base-Backbone interact. energy: -0.944 local terms energy: -133.742308 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -476.500016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.500016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.271644 (E_RNA) where: Base-Base interactions energy: -355.286 where: short stacking energy: -133.428 Base-Backbone interact. energy: -0.085 local terms energy: -121.900320 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -610.739003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.739003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.851114 (E_RNA) where: Base-Base interactions energy: -444.386 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.041 local terms energy: -166.423275 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.470221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.470221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.973316 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.003 local terms energy: -165.984569 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -594.327149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.327149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416507 (E_RNA) where: Base-Base interactions energy: -437.053 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.004 local terms energy: -157.358950 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -52.183 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: 433 Temperature: 1.050000 Total energy: -597.832056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078428 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.041 local terms energy: -165.813383 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -585.159621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.159621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418231 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.289 local terms energy: -162.915330 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -590.032606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454639 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.281 local terms energy: -153.931260 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.968 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -577.258699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.258699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649167 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.003 local terms energy: -150.239254 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.755 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -563.926168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.926168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.540928 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.009 local terms energy: -153.927404 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -491.181454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.181454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.814788 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -134.070 Base-Backbone interact. energy: 1.340 local terms energy: -132.704912 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 2.633 (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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -494.808684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.808684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.617152 (E_RNA) where: Base-Base interactions energy: -366.583 where: short stacking energy: -125.631 Base-Backbone interact. energy: 0.485 local terms energy: -129.839117 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.894040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286128 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.002 local terms energy: -162.551664 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.700 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -605.437232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.437232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.762695 (E_RNA) where: Base-Base interactions energy: -440.572 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.000 local terms energy: -167.171032 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -589.398910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.398910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.558980 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.001 local terms energy: -153.776377 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -587.678665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.055201 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.000 local terms energy: -154.193939 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -591.684258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019111 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.002 local terms energy: -160.138966 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.528 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: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -576.154760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.643126 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.002 local terms energy: -157.554641 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -573.605631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.096459 (E_RNA) where: Base-Base interactions energy: -427.925 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.023 local terms energy: -146.273809 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -572.270379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.718212 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.001 local terms energy: -147.419364 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -492.887894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.887894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.432757 (E_RNA) where: Base-Base interactions energy: -365.667 where: short stacking energy: -141.354 Base-Backbone interact. energy: 0.620 local terms energy: -129.030793 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -498.510210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.510210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.275940 (E_RNA) where: Base-Base interactions energy: -374.961 where: short stacking energy: -140.803 Base-Backbone interact. energy: -1.145 local terms energy: -124.169459 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.766 (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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -604.505057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.505057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772130 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.238 local terms energy: -169.005650 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -597.240999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.240999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.409758 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.240 local terms energy: -159.046080 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -605.544950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.544950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.775201 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.010 local terms energy: -164.325191 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -590.776474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088083 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.001 local terms energy: -164.764716 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -577.126865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.126865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516283 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.001 local terms energy: -150.522732 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.872 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: 435 Temperature: 1.150000 Total energy: -567.539549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752516 (E_RNA) where: Base-Base interactions energy: -419.825 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.122 local terms energy: -148.029332 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -570.749306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592729 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.001 local terms energy: -144.346874 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -514.813722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231505 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -142.886 Base-Backbone interact. energy: 2.974 local terms energy: -131.387272 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -554.692095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152388 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.000 local terms energy: -142.315632 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -465.067075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.067075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.274875 (E_RNA) where: Base-Base interactions energy: -338.080 where: short stacking energy: -135.893 Base-Backbone interact. energy: 3.312 local terms energy: -133.506372 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.568619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.568619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.842120 (E_RNA) where: Base-Base interactions energy: -447.520 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.001 local terms energy: -163.321151 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -603.082039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.082039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.271414 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.574 local terms energy: -165.339479 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.842 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -601.493783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.493783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710859 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.074 local terms energy: -161.515020 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -602.395609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.395609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443212 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.259902 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -565.206309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.206309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684345 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.300 local terms energy: -134.980709 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -574.008348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439712 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.006 local terms energy: -151.493443 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -571.533778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.822674 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.002 local terms energy: -146.924838 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.984 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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -516.309726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.309726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.763377 (E_RNA) where: Base-Base interactions energy: -389.921 where: short stacking energy: -146.626 Base-Backbone interact. energy: 1.824 local terms energy: -129.541736 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -550.940922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.940922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223859 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.004 local terms energy: -132.130339 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -476.394360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.394360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.351362 (E_RNA) where: Base-Base interactions energy: -357.209 where: short stacking energy: -137.482 Base-Backbone interact. energy: 1.118 local terms energy: -123.261138 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -612.076831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.076831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497494 (E_RNA) where: Base-Base interactions energy: -445.617 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.004 local terms energy: -166.876269 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -600.699713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988132 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.042 local terms energy: -158.413927 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.637 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -597.821906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.821906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064723 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.013 local terms energy: -161.550566 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -577.180694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.180694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638972 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.006 local terms energy: -144.783063 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -586.083074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190788 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.318496 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -587.018786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062633 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -164.733 Base-Backbone interact. energy: 0.371 local terms energy: -154.898473 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -574.254512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.646690 (E_RNA) where: Base-Base interactions energy: -420.621 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.013 local terms energy: -154.012777 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -562.435546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949192 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.001 local terms energy: -147.057890 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -47.597 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -503.309451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.309451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.324911 (E_RNA) where: Base-Base interactions energy: -374.380 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.885 local terms energy: -129.622936 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -477.589735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.450801 (E_RNA) where: Base-Base interactions energy: -345.727 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.241 local terms energy: -133.482404 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -610.177613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.177613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.523494 (E_RNA) where: Base-Base interactions energy: -441.650 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.002 local terms energy: -168.871838 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -609.335807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.335807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.474790 (E_RNA) where: Base-Base interactions energy: -447.965 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.055 local terms energy: -161.454832 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -53.626 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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -598.574533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858181 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.000 local terms energy: -157.023040 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -590.670915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.670915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831888 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.100663 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -586.810883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.174884 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.001 local terms energy: -166.173513 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -586.896780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.515142 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.004 local terms energy: -161.987664 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -51.229 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -561.764880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.285087 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.054 local terms energy: -154.313209 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.333 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -550.946564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458926 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.003 local terms energy: -141.027922 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -513.940970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.940970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211416 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -148.964 Base-Backbone interact. energy: 0.284 local terms energy: -123.766355 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -481.281707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.281707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.739599 (E_RNA) where: Base-Base interactions energy: -363.599 where: short stacking energy: -133.625 Base-Backbone interact. energy: 0.687 local terms energy: -119.826786 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -602.439663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.439663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.548627 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.160 local terms energy: -161.823230 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -604.942474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.163577 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.002 local terms energy: -165.507341 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -595.301894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465641 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.304 local terms energy: -162.354747 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -52.949 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: 439 Temperature: 1.050000 Total energy: -592.803092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.803092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333348 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.000 local terms energy: -159.858906 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.008 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -579.768113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009022 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.042 local terms energy: -156.193603 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -579.899929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.169561 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.003 local terms energy: -161.197038 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -578.759816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034774 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.000 local terms energy: -153.506922 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.413 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -565.084991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.084991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558235 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.002 local terms energy: -146.257576 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.475 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -500.934976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.934976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.560583 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -145.260 Base-Backbone interact. energy: 1.067 local terms energy: -114.129475 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -39.613 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -470.578121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.578121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.620102 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -131.298 Base-Backbone interact. energy: 1.336 local terms energy: -121.742875 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -37.612 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -610.704682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.704682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.854502 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.001 local terms energy: -169.888857 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -52.190 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -598.024400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231887 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.030 local terms energy: -165.554466 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -50.839 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: 440 Temperature: 1.000000 Total energy: -606.508168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.508168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.741555 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.001 local terms energy: -164.576338 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -51.484 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -602.076649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.293975 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.282 local terms energy: -160.293984 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.838 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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -587.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.201856 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.001 local terms energy: -157.882500 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -580.909161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.909161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.456450 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.003 local terms energy: -155.111945 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -571.197804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.197804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.666581 (E_RNA) where: Base-Base interactions energy: -423.807 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.122 local terms energy: -149.483717 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.637792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.637792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071647 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.003 local terms energy: -147.215394 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -45.734 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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -511.944908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.944908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.513567 (E_RNA) where: Base-Base interactions energy: -385.463 where: short stacking energy: -135.983 Base-Backbone interact. energy: 0.185 local terms energy: -127.235516 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -36.811 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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -466.566072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.566072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.592863 (E_RNA) where: Base-Base interactions energy: -355.165 where: short stacking energy: -128.855 Base-Backbone interact. energy: 0.578 local terms energy: -114.005920 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -603.655750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974607 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.001 local terms energy: -160.897157 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -51.786 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -597.966986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414142 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.004 local terms energy: -161.769971 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -601.449764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.682369 (E_RNA) where: Base-Base interactions energy: -442.969 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.002 local terms energy: -158.711439 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -52.040 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -594.603953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799696 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -174.798 Base-Backbone interact. energy: -0.001 local terms energy: -156.393556 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -579.632717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314145 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.009 local terms energy: -153.374171 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -580.044519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.334505 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.003 local terms energy: -150.729197 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -564.826226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.826226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345165 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.002 local terms energy: -150.741371 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -555.254551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901776 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.139 local terms energy: -147.244190 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.994 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: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -515.372792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.372792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.628533 (E_RNA) where: Base-Base interactions energy: -382.512 where: short stacking energy: -144.818 Base-Backbone interact. energy: 3.192 local terms energy: -137.308110 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -483.434725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.434725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.887052 (E_RNA) where: Base-Base interactions energy: -376.169 where: short stacking energy: -137.566 Base-Backbone interact. energy: 1.157 local terms energy: -109.874895 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 1.452 (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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -610.075449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.075449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.129757 (E_RNA) where: Base-Base interactions energy: -451.423 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.001 local terms energy: -158.705835 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -608.241595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.241595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541646 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.040 local terms energy: -163.751711 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -607.079656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.079656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.184284 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.165 local terms energy: -166.326769 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -585.724005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044270 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.123 local terms energy: -160.702763 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -588.529029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842615 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.000 local terms energy: -157.902387 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -572.853880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.120556 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -145.621892 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -565.682517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173253 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.635 local terms energy: -146.044127 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -584.112986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428048 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.002 local terms energy: -156.600759 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -509.744052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.744052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.633545 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -139.329 Base-Backbone interact. energy: 5.864 local terms energy: -127.391854 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -470.720796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.720796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.855047 (E_RNA) where: Base-Base interactions energy: -340.843 where: short stacking energy: -133.531 Base-Backbone interact. energy: 1.062 local terms energy: -135.074788 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -608.032847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.317085 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.001 local terms energy: -163.363940 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -606.554516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986342 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.002 local terms energy: -164.671571 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -595.322736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475543 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.001 local terms energy: -168.503840 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -51.910 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: 443 Temperature: 1.050000 Total energy: -588.257958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.582480 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.000 local terms energy: -158.690425 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.292 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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -584.964632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016803 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.291 local terms energy: -148.650147 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.662 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: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -575.218727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.218727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900944 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.003 local terms energy: -141.947866 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -571.003756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.003756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262127 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.159 local terms energy: -147.538794 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -565.255490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751231 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.001 local terms energy: -145.400498 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -508.833702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.833702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.630014 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -138.015 Base-Backbone interact. energy: 2.456 local terms energy: -137.576025 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -483.696420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.696420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.804338 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.600 local terms energy: -126.710279 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.108 (S_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: 444 Temperature: 0.900000 Total energy: -605.840712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951652 (E_RNA) where: Base-Base interactions energy: -448.863 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.002 local terms energy: -157.086484 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -50.486 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -599.377846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.718092 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.248 local terms energy: -157.922161 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.483 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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.125590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.125590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.269985 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.001 local terms energy: -162.365892 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -52.054 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -589.928585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.928585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360781 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.001 local terms energy: -154.395015 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.738 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: 444 Temperature: 1.100000 Total energy: -588.637484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.637484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733913 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.125 local terms energy: -158.244835 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -567.744878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926058 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.001 local terms energy: -143.196099 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -567.320154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228271 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.004 local terms energy: -150.321829 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -559.788998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.788998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.997667 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.001 local terms energy: -142.477067 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -502.069913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.069913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.548797 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -140.845 Base-Backbone interact. energy: 3.010 local terms energy: -125.163088 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -489.782533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.782533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.421753 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -137.964 Base-Backbone interact. energy: -1.012 local terms energy: -125.408437 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -596.204120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.204120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277767 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.001 local terms energy: -161.736328 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -46.422 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -600.075701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.075701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144177 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.003 local terms energy: -159.057777 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -597.987966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.473219 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.007 local terms energy: -161.183320 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -51.143 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -585.095885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.351558 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.240 local terms energy: -157.800082 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -591.173475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.173475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709725 (E_RNA) where: Base-Base interactions energy: -436.631 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.004 local terms energy: -155.074220 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.900 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -577.562447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807051 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.001 local terms energy: -158.158496 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -50.599 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -571.235617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.717761 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.001 local terms energy: -159.372110 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -562.061019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.061019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715507 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.176 local terms energy: -143.110558 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -529.249412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.249412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.652938 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -140.815 Base-Backbone interact. energy: -1.292 local terms energy: -138.011231 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -505.833284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.248448 (E_RNA) where: Base-Base interactions energy: -382.421 where: short stacking energy: -140.613 Base-Backbone interact. energy: 0.878 local terms energy: -124.704775 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -598.071434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.071434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518355 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -168.627 Base-Backbone interact. energy: 0.799 local terms energy: -156.527080 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -609.141939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.224680 (E_RNA) where: Base-Base interactions energy: -453.136 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.403 local terms energy: -155.685380 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -50.534 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: 446 Temperature: 1.000000 Total energy: -607.296659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.296659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.430974 (E_RNA) where: Base-Base interactions energy: -445.775 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.000 local terms energy: -161.655606 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -587.697728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966471 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.710 local terms energy: -161.573405 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -581.587234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219737 (E_RNA) where: Base-Base interactions energy: -436.549 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.123 local terms energy: -145.547724 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -578.434946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933732 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.007 local terms energy: -152.735322 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -570.627177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933091 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -140.662584 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -568.663523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.663523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136798 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.036 local terms energy: -152.286755 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.765 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -507.655001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.655001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.636764 (E_RNA) where: Base-Base interactions energy: -360.085 where: short stacking energy: -134.441 Base-Backbone interact. energy: -0.604 local terms energy: -147.947471 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -510.980454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.980454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.934158 (E_RNA) where: Base-Base interactions energy: -379.434 where: short stacking energy: -139.234 Base-Backbone interact. energy: 1.174 local terms energy: -133.673544 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -40.501 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -622.143682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.143682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.281651 (E_RNA) where: Base-Base interactions energy: -448.190 where: short stacking energy: -178.920 Base-Backbone interact. energy: -0.162 local terms energy: -173.930199 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -53.249 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -606.687835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.908725 (E_RNA) where: Base-Base interactions energy: -450.447 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.004 local terms energy: -156.458094 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -607.102751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.102751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241319 (E_RNA) where: Base-Base interactions energy: -434.717 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.005 local terms energy: -172.519335 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.494 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -599.657631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975059 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.001 local terms energy: -158.283924 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -590.224635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500183 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.042 local terms energy: -150.735781 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.845 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -578.701246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.701246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220927 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.001 local terms energy: -148.398498 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.311 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -565.087888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.228080 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.004 local terms energy: -141.911632 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -560.411604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025677 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.005 local terms energy: -147.618208 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -47.840 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: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -498.219988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.219988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.026650 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -140.470 Base-Backbone interact. energy: 0.733 local terms energy: -131.790710 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -501.611475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.611475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.973203 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.081 local terms energy: -134.722598 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 3.362 (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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -610.195246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.195246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402627 (E_RNA) where: Base-Base interactions energy: -444.154 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.000 local terms energy: -166.248496 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -51.570 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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -599.472907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.472907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596178 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.001 local terms energy: -156.108949 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -598.727962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014563 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.012 local terms energy: -160.869166 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.493 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: 448 Temperature: 1.050000 Total energy: -589.664935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.664935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763449 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.003 local terms energy: -161.228065 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -589.157913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277284 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.290 local terms energy: -154.390425 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -574.312813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996178 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.002 local terms energy: -147.365197 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -565.746511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.746511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.580367 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.001 local terms energy: -145.286849 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.776 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: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -562.415125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.415125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913825 (E_RNA) where: Base-Base interactions energy: -413.318 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.124 local terms energy: -149.472419 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -47.886 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -511.843065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.843065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.112557 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -136.782 Base-Backbone interact. energy: 0.650 local terms energy: -140.085684 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -503.700161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.700161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.935894 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -140.555 Base-Backbone interact. energy: 3.761 local terms energy: -135.720450 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -612.389533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.389533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.625236 (E_RNA) where: Base-Base interactions energy: -443.089 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.001 local terms energy: -169.535001 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -604.695365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.695365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066039 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.535 local terms energy: -163.110574 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -52.068 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: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -592.900783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.178369 (E_RNA) where: Base-Base interactions energy: -438.917 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.001 local terms energy: -154.260678 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -594.887826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161358 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.015 local terms energy: -159.292903 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -51.560 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: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -579.517104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.668354 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.001 local terms energy: -154.406385 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -575.952184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142447 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.576 local terms energy: -161.385522 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -588.423921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.423921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.911414 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.004 local terms energy: -162.257938 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -568.982757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.433062 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.001 local terms energy: -153.358728 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -47.898 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -518.503101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.503101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.044826 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.678 local terms energy: -136.341651 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -505.949154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.949154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.576520 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.433 local terms energy: -117.397553 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -610.837697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.837697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.008842 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.000 local terms energy: -164.806870 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.091 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -615.790897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.790897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.966562 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.000 local terms energy: -172.106637 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -589.357180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921988 (E_RNA) where: Base-Base interactions energy: -436.446 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.002 local terms energy: -153.473876 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.771 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -595.976132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.976132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.212892 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.000 local terms energy: -161.551543 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -588.248104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789252 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.041 local terms energy: -162.585462 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -561.277690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061032 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.303 local terms energy: -149.071222 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -46.506 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -561.731961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.731961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126146 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.293 local terms energy: -146.825668 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -567.440019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.440019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838737 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.592 local terms energy: -144.214141 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -46.408 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: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -505.600432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.600432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.507667 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -133.999 Base-Backbone interact. energy: 2.591 local terms energy: -125.410271 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -41.742 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: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -498.690554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.108242 (E_RNA) where: Base-Base interactions energy: -378.864 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.600 local terms energy: -119.643933 where: bonds (distance) C4'-P energy: -8.548 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -613.676745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.676745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.833223 (E_RNA) where: Base-Base interactions energy: -442.261 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.001 local terms energy: -171.571630 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -49.815 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -608.792538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.175923 (E_RNA) where: Base-Base interactions energy: -445.675 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.003 local terms energy: -163.498121 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -597.844092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074678 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.000672 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -593.094485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529844 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.001 local terms energy: -158.698620 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.810 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: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -585.194882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449679 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.002 local terms energy: -153.860144 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -558.888162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.888162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331416 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.001 local terms energy: -142.206904 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -563.721226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.272796 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.001 local terms energy: -153.407270 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -49.419 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -562.262742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.525958 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.021 local terms energy: -149.069204 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.564 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: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -478.468983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.468983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.423925 (E_RNA) where: Base-Base interactions energy: -346.019 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.334 local terms energy: -134.071227 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -484.996143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.996143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.364540 (E_RNA) where: Base-Base interactions energy: -364.599 where: short stacking energy: -136.861 Base-Backbone interact. energy: 1.026 local terms energy: -124.791273 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -610.396018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.396018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768988 (E_RNA) where: Base-Base interactions energy: -442.112 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.001 local terms energy: -168.656666 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -51.331 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: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.673984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336746 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.002 local terms energy: -160.305180 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -51.994 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -604.756204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.756204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268362 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -174.438 Base-Backbone interact. energy: -0.000 local terms energy: -166.942678 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -592.157766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.157766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225968 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.161 local terms energy: -161.576665 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -580.731112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081835 (E_RNA) where: Base-Base interactions energy: -423.023 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.003 local terms energy: -158.055901 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -51.052 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: 452 Temperature: 1.150000 Total energy: -572.161937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454747 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.000 local terms energy: -144.552464 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -52.094 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: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -562.972896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362165 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.577 local terms energy: -134.093940 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -567.580291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.050874 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.005 local terms energy: -150.234279 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -502.555131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.555131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.159566 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -143.059 Base-Backbone interact. energy: -2.094 local terms energy: -116.985990 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -491.447989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.447989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.627002 (E_RNA) where: Base-Base interactions energy: -361.597 where: short stacking energy: -132.571 Base-Backbone interact. energy: 2.473 local terms energy: -134.503018 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -615.411823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.411823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.488501 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.001 local terms energy: -169.406686 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -602.622565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803833 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.005 local terms energy: -162.653841 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -602.163510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.163510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553360 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.043 local terms energy: -164.962304 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -587.394895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653644 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.003 local terms energy: -156.515655 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -583.959130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.959130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443275 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.005 local terms energy: -142.810952 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -567.524930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.734987 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.128 local terms energy: -135.624630 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -566.238115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.640749 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.001 local terms energy: -148.582303 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -563.472784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984059 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.290 local terms energy: -149.603084 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -50.377 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -495.335510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.335510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.367230 (E_RNA) where: Base-Base interactions energy: -376.335 where: short stacking energy: -137.829 Base-Backbone interact. energy: 0.314 local terms energy: -120.346841 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -482.309238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.309238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.290734 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -135.572 Base-Backbone interact. energy: 11.054 local terms energy: -121.157479 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 2.981 (S_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: 454 Temperature: 0.900000 Total energy: -605.345080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.345080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437351 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.185 local terms energy: -165.443265 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -608.671247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900254 (E_RNA) where: Base-Base interactions energy: -446.748 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.001 local terms energy: -162.150729 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -49.739 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -595.355761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415855 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.050 local terms energy: -152.001717 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.069 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -589.409103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586219 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -165.475 Base-Backbone interact. energy: 0.497 local terms energy: -150.951278 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -581.812531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.812531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.068306 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.280 local terms energy: -152.764024 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.606 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -564.924225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.924225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.031607 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.011 local terms energy: -140.535925 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -572.927967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.927967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153625 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.241 local terms energy: -143.176298 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -557.119920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.119920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.272850 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.025 local terms energy: -145.095537 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -499.192444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.192444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.690636 (E_RNA) where: Base-Base interactions energy: -368.673 where: short stacking energy: -135.151 Base-Backbone interact. energy: 1.513 local terms energy: -132.530099 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -39.693 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: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -516.247289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.247289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.873686 (E_RNA) where: Base-Base interactions energy: -387.909 where: short stacking energy: -149.430 Base-Backbone interact. energy: -1.542 local terms energy: -130.422772 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -615.627535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.627535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.875303 (E_RNA) where: Base-Base interactions energy: -453.030 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.001 local terms energy: -162.844084 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -607.052482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.052482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.239736 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.007 local terms energy: -159.659881 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.341 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -599.674005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.790536 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.014 local terms energy: -160.423247 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -599.974729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216947 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.001 local terms energy: -160.429754 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -584.588689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.588689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115962 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.004 local terms energy: -156.136587 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.361 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -567.585502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.942353 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.082 local terms energy: -150.654609 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -568.267760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.267760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588390 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.003 local terms energy: -144.389855 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -550.474634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.979370 (E_RNA) where: Base-Base interactions energy: -404.487 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.044 local terms energy: -149.266766 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -501.677333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.045882 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -135.022 Base-Backbone interact. energy: 2.029 local terms energy: -136.618039 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 4.369 (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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -487.061878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.061878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.460611 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -137.701 Base-Backbone interact. energy: 1.243 local terms energy: -112.949253 where: bonds (distance) C4'-P energy: -7.605 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -615.524095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.524095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.647930 (E_RNA) where: Base-Base interactions energy: -446.207 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.001 local terms energy: -169.439603 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -51.312 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: 456 Temperature: 0.950000 Total energy: -608.308604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.308604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.335925 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.289 local terms energy: -167.812500 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.926 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: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -606.072889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.072889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192497 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.000 local terms energy: -166.290016 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -591.382738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574497 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.001 local terms energy: -151.943186 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.260 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -575.538335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693238 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.167 local terms energy: -149.393130 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.136 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: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -571.237140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480611 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.000 local terms energy: -148.021952 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -51.136 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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -555.289794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401292 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.004 local terms energy: -136.297422 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -567.019527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.019527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.302850 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.002 local terms energy: -152.951560 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -497.788111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.788111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.398265 (E_RNA) where: Base-Base interactions energy: -373.344 where: short stacking energy: -130.903 Base-Backbone interact. energy: 1.744 local terms energy: -128.313428 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -494.340179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.340179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.405017 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.139 local terms energy: -121.517384 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -607.955047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.955047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145163 (E_RNA) where: Base-Base interactions energy: -444.008 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.002 local terms energy: -164.135222 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -603.401646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.401646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767680 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.172 local terms energy: -163.444695 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.534 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -592.748231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.853763 (E_RNA) where: Base-Base interactions energy: -439.735 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.001 local terms energy: -153.117867 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -47.852 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -589.374705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461152 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.001 local terms energy: -160.640726 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.151 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -580.897781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086231 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.003 local terms energy: -154.019803 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.271 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: 457 Temperature: 1.150000 Total energy: -587.572335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721650 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.011 local terms energy: -155.523239 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -565.707774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922285 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.005 local terms energy: -150.561943 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.072 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -496.502798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.502798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.192740 (E_RNA) where: Base-Base interactions energy: -372.618 where: short stacking energy: -132.228 Base-Backbone interact. energy: 1.236 local terms energy: -125.811059 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -561.390467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.030927 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.155 local terms energy: -135.905058 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -509.801878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.801878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.708144 (E_RNA) where: Base-Base interactions energy: -381.482 where: short stacking energy: -142.277 Base-Backbone interact. energy: 1.076 local terms energy: -130.301286 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -615.690789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.690789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.869025 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.000 local terms energy: -164.821304 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -603.925156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.925156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.150392 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.002 local terms energy: -159.818416 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -598.536588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.536588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552065 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.001 local terms energy: -158.139034 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -593.142527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.142527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429631 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.028 local terms energy: -163.098157 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -589.289222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481711 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.008 local terms energy: -161.049698 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -582.053332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.053332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620959 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.003 local terms energy: -149.792823 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -48.820 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -573.922642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218450 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.001 local terms energy: -144.976515 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -493.927089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.927089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.636535 (E_RNA) where: Base-Base interactions energy: -364.979 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.738 local terms energy: -129.032647 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -566.254571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082522 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.006 local terms energy: -151.636656 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -49.601 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: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -504.065331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.065331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.949426 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.212 local terms energy: -124.459769 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -620.152407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.152407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.234688 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.042 local terms energy: -170.673179 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.438 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -608.755611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.755611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958656 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.001 local terms energy: -169.784146 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.998 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -601.010512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087717 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.158 local terms energy: -164.787666 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -598.329140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.329140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.538634 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.001 local terms energy: -163.467642 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.589 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -583.329251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704655 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.001 local terms energy: -154.616437 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -580.181839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.108031 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.000 local terms energy: -153.374477 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -572.795857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010229 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.122 local terms energy: -143.908789 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -48.490 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -567.262024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.848409 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.013 local terms energy: -141.553360 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -476.186220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.186220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.399807 (E_RNA) where: Base-Base interactions energy: -360.326 where: short stacking energy: -131.061 Base-Backbone interact. energy: 2.513 local terms energy: -120.586252 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 2.214 (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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -497.498970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.498970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.943392 (E_RNA) where: Base-Base interactions energy: -380.330 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.290 local terms energy: -121.322728 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 4.444 (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: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -607.801768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288147 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.001 local terms energy: -169.772742 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.626 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: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -606.698271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.698271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975790 (E_RNA) where: Base-Base interactions energy: -443.872 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.001 local terms energy: -163.101908 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.706 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -596.052435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241371 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.044 local terms energy: -164.915662 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -596.534754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.534754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620473 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.002 local terms energy: -155.297121 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -598.789401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.789401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147312 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -163.908720 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.739 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: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -591.486426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593832 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.041 local terms energy: -160.575049 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -582.016256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.422537 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.002 local terms energy: -150.374853 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -567.508220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.508220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928832 (E_RNA) where: Base-Base interactions energy: -418.274 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.001 local terms energy: -149.653624 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -517.652467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.652467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.324779 (E_RNA) where: Base-Base interactions energy: -398.113 where: short stacking energy: -148.996 Base-Backbone interact. energy: 2.048 local terms energy: -122.260107 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -40.296 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: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -480.511358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.511358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.179978 (E_RNA) where: Base-Base interactions energy: -365.056 where: short stacking energy: -132.823 Base-Backbone interact. energy: 0.260 local terms energy: -117.384424 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -35.016 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -620.002203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.002203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.240428 (E_RNA) where: Base-Base interactions energy: -448.191 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.001 local terms energy: -172.048205 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.206 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: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -610.801732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.801732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032425 (E_RNA) where: Base-Base interactions energy: -452.292 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.122 local terms energy: -158.618710 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -603.009924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.146653 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.005 local terms energy: -162.632648 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -51.289 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -595.628283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.628283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048406 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.000 local terms energy: -159.472420 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -578.587674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.587674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636016 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.012 local terms energy: -147.185973 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -582.643231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.643231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032640 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -147.633015 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.757 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -575.401941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.401941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468536 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.001 local terms energy: -150.275264 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -561.939190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086986 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.027 local terms energy: -139.627671 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -50.727 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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -514.043088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.043088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224940 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -149.199 Base-Backbone interact. energy: -1.644 local terms energy: -138.108001 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -487.263971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.263971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.899332 (E_RNA) where: Base-Base interactions energy: -369.721 where: short stacking energy: -133.067 Base-Backbone interact. energy: -0.203 local terms energy: -118.975480 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -618.373402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.373402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.641943 (E_RNA) where: Base-Base interactions energy: -450.172 where: short stacking energy: -179.319 Base-Backbone interact. energy: -0.002 local terms energy: -168.467992 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -606.189538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.189538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.513445 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.004 local terms energy: -165.629632 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.450 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -600.342744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542585 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.005 local terms energy: -162.042813 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -596.944601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.224236 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.156 local terms energy: -157.078500 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -586.362003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.362003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.502344 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.001 local terms energy: -148.395496 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -570.017626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.320986 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.002 local terms energy: -144.573397 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -568.208804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.208804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.551457 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.002 local terms energy: -144.599075 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.440 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: 462 Temperature: 1.250000 Total energy: -568.495003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107035 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.002 local terms energy: -150.539279 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -50.373 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: 462 Temperature: 1.300000 Total energy: -515.839022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.839022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473425 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -141.743 Base-Backbone interact. energy: 0.201 local terms energy: -126.314940 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -38.669 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: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -473.679953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.679953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.202494 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -125.643 Base-Backbone interact. energy: -0.211 local terms energy: -111.630431 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -617.390409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.390409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.618618 (E_RNA) where: Base-Base interactions energy: -451.599 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.003 local terms energy: -166.017388 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -52.682 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: 463 Temperature: 0.950000 Total energy: -610.359831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.359831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.599424 (E_RNA) where: Base-Base interactions energy: -450.265 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.332972 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -598.564164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.564164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.794124 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -166.137004 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -586.315604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.315604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554622 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -152.338678 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.634 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -578.175106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508510 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.002 local terms energy: -146.340683 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -46.771 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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -585.211401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.588551 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.420 local terms energy: -163.233752 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.359 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -570.943565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102551 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.696 local terms energy: -144.572711 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.419 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: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -562.312465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.312465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.577110 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.001 local terms energy: -153.517205 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -48.750 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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -520.475971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.813462 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.217 local terms energy: -131.399597 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -487.954857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.954857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.374020 (E_RNA) where: Base-Base interactions energy: -365.106 where: short stacking energy: -134.545 Base-Backbone interact. energy: 0.518 local terms energy: -125.785940 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -605.301515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498500 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.002 local terms energy: -163.235309 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -610.643412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.643412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.894181 (E_RNA) where: Base-Base interactions energy: -446.645 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.630 local terms energy: -163.619184 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -48.617 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -597.632418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.632418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.793896 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.042 local terms energy: -157.690082 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -49.713 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: 464 Temperature: 1.050000 Total energy: -591.583712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806407 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.001 local terms energy: -158.479249 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -586.611707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.820303 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -156.659721 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -575.144981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.708306 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -139.359115 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -48.741 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -570.931146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.931146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.071930 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.007 local terms energy: -148.008937 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -565.596576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.596576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950083 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -148.548486 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -497.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.814176 (E_RNA) where: Base-Base interactions energy: -363.980 where: short stacking energy: -127.157 Base-Backbone interact. energy: 0.018 local terms energy: -133.852081 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -37.571 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: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -496.895602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.895602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.496695 (E_RNA) where: Base-Base interactions energy: -382.927 where: short stacking energy: -143.001 Base-Backbone interact. energy: 0.219 local terms energy: -117.789377 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -603.386490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.386490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.573297 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.006 local terms energy: -166.129744 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -607.247095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.364490 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.001 local terms energy: -164.466234 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -599.885310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217265 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.041 local terms energy: -163.843160 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -593.667113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697888 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.002 local terms energy: -151.474745 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -51.633 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -581.314403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.314403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917357 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.001 local terms energy: -151.514326 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -568.343508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.027943 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.004 local terms energy: -149.328013 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -579.516138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005890 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.129 local terms energy: -161.505118 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.210 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -523.584898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.584898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.301794 (E_RNA) where: Base-Base interactions energy: -384.363 where: short stacking energy: -146.818 Base-Backbone interact. energy: 1.304 local terms energy: -141.243326 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -42.201 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -551.477373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.477373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.826388 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.414 local terms energy: -140.105276 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -494.199505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.199505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.076251 (E_RNA) where: Base-Base interactions energy: -361.719 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.600 local terms energy: -134.757193 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -616.024015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.024015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.132743 (E_RNA) where: Base-Base interactions energy: -448.112 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.000 local terms energy: -168.020871 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -49.364 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: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -600.961788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.961788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254223 (E_RNA) where: Base-Base interactions energy: -447.901 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.001 local terms energy: -153.352542 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -600.464069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.464069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668935 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.001 local terms energy: -161.199908 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -25.034 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.988851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.988851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201778 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.001 local terms energy: -157.598391 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -583.580926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.580926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129977 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.001 local terms energy: -154.258620 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -562.703692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.703692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211785 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.021 local terms energy: -147.258440 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -578.366434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.758576 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -163.949 Base-Backbone interact. energy: 0.845 local terms energy: -158.249562 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -516.432275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.432275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285386 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -138.738 Base-Backbone interact. energy: 1.379 local terms energy: -141.796411 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -560.175971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.613404 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.000 local terms energy: -141.013745 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -504.415741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.415741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.817978 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -143.041 Base-Backbone interact. energy: 1.971 local terms energy: -125.721684 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -614.104736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.104736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.339054 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.002 local terms energy: -170.990445 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -53.006 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.427131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.505257 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -172.868 Base-Backbone interact. energy: -0.001 local terms energy: -161.061697 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -599.756232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.896675 (E_RNA) where: Base-Base interactions energy: -436.565 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.004 local terms energy: -163.328373 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -51.894 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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -584.978021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.258494 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.240 local terms energy: -153.361615 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -579.848842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055367 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.033 local terms energy: -151.493645 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -586.684159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844580 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.003 local terms energy: -160.628475 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.942 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: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -569.231215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686600 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.000 local terms energy: -155.467260 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -521.718055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.718055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.410397 (E_RNA) where: Base-Base interactions energy: -385.590 where: short stacking energy: -145.327 Base-Backbone interact. energy: 2.377 local terms energy: -139.198005 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -560.350561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.635064 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.417 local terms energy: -142.331060 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -472.428859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.428859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.026013 (E_RNA) where: Base-Base interactions energy: -356.228 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.560 local terms energy: -119.237208 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -605.554343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.554343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.992258 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -176.262 Base-Backbone interact. energy: -0.017 local terms energy: -165.035911 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -605.494692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868051 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -176.732 Base-Backbone interact. energy: -0.235 local terms energy: -162.750253 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -600.026999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.026999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142881 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.001 local terms energy: -156.346056 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -51.168 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -593.086965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250507 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.002 local terms energy: -154.320151 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.164 (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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -589.773191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.773191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923613 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.046 local terms energy: -152.592538 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -48.878 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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -578.829605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218369 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.216 local terms energy: -154.983108 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.768 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -530.784308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.784308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359229 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -155.854 Base-Backbone interact. energy: 1.867 local terms energy: -135.916950 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -553.275863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.275863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985261 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.003 local terms energy: -141.593978 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -557.684970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.451484 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.004 local terms energy: -142.885741 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -445.982840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.982840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.608886 (E_RNA) where: Base-Base interactions energy: -330.325 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.418 local terms energy: -118.866012 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -603.186019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.395611 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.002 local terms energy: -161.284384 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.307 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: 469 Temperature: 0.950000 Total energy: -610.617698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.790130 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.002 local terms energy: -170.693977 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -51.569 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -593.089758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110700 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.003 local terms energy: -158.671512 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -50.427 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -592.530067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.530067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.756529 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.013 local terms energy: -163.195926 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -586.427633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.742962 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.008 local terms energy: -157.177440 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -575.973196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.973196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563354 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.001 local terms energy: -155.907693 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.164 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -534.489611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.489611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.359985 (E_RNA) where: Base-Base interactions energy: -397.791 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.491 local terms energy: -137.077867 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -565.914682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.914682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204292 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.002 local terms energy: -144.205315 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -558.664664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107397 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.001 local terms energy: -144.078648 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -47.332 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -441.111138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.111138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.848232 (E_RNA) where: Base-Base interactions energy: -330.467 where: short stacking energy: -128.734 Base-Backbone interact. energy: -0.047 local terms energy: -119.334138 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 8.737 (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: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -612.278207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.278207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.374168 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.004 local terms energy: -165.602135 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -598.622555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.622555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.746203 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.017 local terms energy: -159.705881 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -599.481810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600745 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.067976 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -590.149036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379344 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.163 local terms energy: -154.949595 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.957 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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -572.703581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.703581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892289 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.000 local terms energy: -148.441364 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -587.262727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560460 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -149.907736 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -565.552457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.770454 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.164 local terms energy: -148.791645 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -539.417032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.417032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.985907 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.154 local terms energy: -139.469994 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -37.855 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: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -567.654347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.654347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445801 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.210 local terms energy: -151.051342 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.569 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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -470.943232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.943232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.767800 (E_RNA) where: Base-Base interactions energy: -349.260 where: short stacking energy: -130.055 Base-Backbone interact. energy: 1.270 local terms energy: -128.777370 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 5.825 (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: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -618.563085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.563085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.726736 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.001 local terms energy: -173.708724 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -604.738566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946783 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.001 local terms energy: -163.931553 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -598.806963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.806963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064935 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.163 local terms energy: -162.122724 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -588.935857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.935857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.382224 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.004 local terms energy: -153.724019 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -47.419 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -581.152139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.152139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582287 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -165.080 Base-Backbone interact. energy: 0.094 local terms energy: -153.506941 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -567.235043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.235043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.497387 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -144.074652 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.528 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -573.386138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529144 (E_RNA) where: Base-Base interactions energy: -428.941 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.005 local terms energy: -144.582665 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -50.766 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -573.940847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131542 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.002 local terms energy: -140.227923 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -520.773777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.773777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.322694 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.173 local terms energy: -132.548683 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -40.241 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: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -542.226462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.226462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013508 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.004 local terms energy: -137.841045 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -605.234139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.234139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420793 (E_RNA) where: Base-Base interactions energy: -444.580 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.011 local terms energy: -160.830001 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -603.746920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.746920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929020 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.211 local terms energy: -162.753298 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -596.697797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.697797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084798 (E_RNA) where: Base-Base interactions energy: -432.733 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.125 local terms energy: -164.242363 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -582.706885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999826 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.000 local terms energy: -155.361948 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.614 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: 472 Temperature: 1.100000 Total energy: -573.948089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336042 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.006 local terms energy: -146.640623 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -584.971529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.971529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265516 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.157 local terms energy: -155.807464 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -572.844715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.144127 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.001 local terms energy: -146.242683 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -562.725927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.100843 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.223 local terms energy: -138.899622 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -555.528889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.273870 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.239 local terms energy: -144.008836 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -494.890212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.890212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552695 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -131.541 Base-Backbone interact. energy: 1.040 local terms energy: -129.982755 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -600.865231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.865231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446687 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.522836 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.601 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: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -602.520680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.869815 (E_RNA) where: Base-Base interactions energy: -443.019 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.001 local terms energy: -159.849355 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -49.234 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: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -602.142221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.142221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381577 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.000 local terms energy: -170.571626 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -586.379430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.379430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.512550 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.017 local terms energy: -162.392383 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.376 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: 473 Temperature: 1.100000 Total energy: -582.857779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.857779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192610 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.003 local terms energy: -151.762040 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.513 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -582.435147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.435147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504096 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.017 local terms energy: -145.592898 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -571.320817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.320817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838636 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.003 local terms energy: -146.592106 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -48.894 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -563.694587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.694587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128208 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.335 local terms energy: -147.116402 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -570.193209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.193209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468812 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.611 local terms energy: -150.542765 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -496.949510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.949510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.038192 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -134.284 Base-Backbone interact. energy: 0.347 local terms energy: -124.270339 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -610.078039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.078039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.353251 (E_RNA) where: Base-Base interactions energy: -452.483 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.001 local terms energy: -157.869715 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -603.587752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.587752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.056355 (E_RNA) where: Base-Base interactions energy: -437.792 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.004 local terms energy: -166.261043 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -598.593779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.593779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.743457 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.000 local terms energy: -153.432413 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -583.889440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.889440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031461 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.000 local terms energy: -146.289217 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.020 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -587.836480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443717 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.592 local terms energy: -163.652406 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -573.194012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.194012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.539309 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -149.536540 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -47.246 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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -566.206220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.380307 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.017 local terms energy: -137.289720 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -50.197 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -563.702882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973826 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.009 local terms energy: -150.188137 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -48.498 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -497.394363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.103730 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.236 local terms energy: -129.949482 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -548.859905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.056268 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.580 local terms energy: -143.558451 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -46.470 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -616.387006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.387006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.419863 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.001 local terms energy: -172.958625 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -606.889117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.889117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.389959 (E_RNA) where: Base-Base interactions energy: -445.144 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.006 local terms energy: -162.239356 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -602.790375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.968345 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.001 local terms energy: -165.509856 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -580.613994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.613994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739293 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.131 local terms energy: -155.153037 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.635 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -591.851202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011359 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.001 local terms energy: -168.061662 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -48.732 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: 475 Temperature: 1.150000 Total energy: -584.431977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501604 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.000 local terms energy: -149.010911 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -576.941454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609102 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.005 local terms energy: -154.273407 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -572.818536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.368566 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.001 local terms energy: -153.041435 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -502.096601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.096601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.498860 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.166 local terms energy: -122.561630 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -35.547 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: 475 Temperature: 1.350000 Total energy: -547.387848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.387848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.861485 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.084 local terms energy: -134.079495 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -612.509058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.509058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.659171 (E_RNA) where: Base-Base interactions energy: -450.211 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.447000 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.537 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: 476 Temperature: 0.950000 Total energy: -604.077679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.394903 (E_RNA) where: Base-Base interactions energy: -445.824 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.001 local terms energy: -158.569381 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -602.455568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.455568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.662036 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.000 local terms energy: -160.034203 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -585.113597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411959 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.623 local terms energy: -151.720673 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -585.253467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.253467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940221 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.002 local terms energy: -155.786794 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.687 (S_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: 476 Temperature: 1.150000 Total energy: -583.017414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235536 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -165.924 Base-Backbone interact. energy: 0.090 local terms energy: -149.045336 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -51.032 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: 476 Temperature: 1.200000 Total energy: -573.644455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937168 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.043 local terms energy: -142.027002 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.697 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: 476 Temperature: 1.250000 Total energy: -561.087281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.087281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.935219 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.054 local terms energy: -148.833683 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -554.868911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.868911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.540728 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.212 local terms energy: -145.752696 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -478.542708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.542708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.422061 (E_RNA) where: Base-Base interactions energy: -365.354 where: short stacking energy: -135.152 Base-Backbone interact. energy: 5.478 local terms energy: -119.546525 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -619.957002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.957002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.081901 (E_RNA) where: Base-Base interactions energy: -451.303 where: short stacking energy: -177.358 Base-Backbone interact. energy: -0.000 local terms energy: -168.778383 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -605.473132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.473132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578544 (E_RNA) where: Base-Base interactions energy: -448.678 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.001 local terms energy: -156.898892 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -599.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.778994 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.005 local terms energy: -161.218792 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.071 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -586.177524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213535 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.569 local terms energy: -158.030018 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -583.478336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873812 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.009 local terms energy: -156.485483 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -567.718981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.718981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365344 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.002 local terms energy: -140.053571 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -46.887 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: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -584.825959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.825959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.150306 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.047 local terms energy: -160.001244 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -571.433869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594658 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.010 local terms energy: -153.573183 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -559.087583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726169 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.001 local terms energy: -140.262584 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -496.570577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.570577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.426901 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -143.806 Base-Backbone interact. energy: 2.265 local terms energy: -115.965949 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -611.750649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.750649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.884587 (E_RNA) where: Base-Base interactions energy: -451.473 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.410514 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -51.471 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: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -616.547681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.547681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.728668 (E_RNA) where: Base-Base interactions energy: -450.675 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.001 local terms energy: -166.053157 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -52.859 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -597.240905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.240905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604507 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.003 local terms energy: -161.973075 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -593.899478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010074 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.004 local terms energy: -160.694760 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -580.033572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371848 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.001 local terms energy: -154.711779 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -585.539114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840453 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.004 local terms energy: -156.793314 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.934 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: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -574.583997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.583997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751239 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.001 local terms energy: -147.260877 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -567.423078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.423078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.109006 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.007 local terms energy: -147.485530 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -50.385 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: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -567.460252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.650315 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.002 local terms energy: -147.847700 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -489.269297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.269297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.242564 (E_RNA) where: Base-Base interactions energy: -365.033 where: short stacking energy: -130.490 Base-Backbone interact. energy: 0.680 local terms energy: -125.889366 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -618.245887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.245887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.435751 (E_RNA) where: Base-Base interactions energy: -451.824 where: short stacking energy: -176.838 Base-Backbone interact. energy: -0.004 local terms energy: -166.607779 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.125 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: 479 Temperature: 0.950000 Total energy: -601.546453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.546453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596895 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.001 local terms energy: -155.465967 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.688 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: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -602.242371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.323315 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.006 local terms energy: -158.727302 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -584.179478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.419447 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.001 local terms energy: -161.090370 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.685 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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -570.330162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.330162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.423185 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.009 local terms energy: -141.777208 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.593 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -570.150001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.150001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545459 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.001 local terms energy: -143.657495 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -566.902816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308582 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.012 local terms energy: -141.389528 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -563.140609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.447216 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -164.250 Base-Backbone interact. energy: 0.551 local terms energy: -135.042247 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.350 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -558.250166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.250166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472795 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.005 local terms energy: -147.022207 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.723 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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -486.510757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.510757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.843258 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -134.455 Base-Backbone interact. energy: 0.398 local terms energy: -121.976568 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -605.520675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.520675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567478 (E_RNA) where: Base-Base interactions energy: -442.835 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.007 local terms energy: -162.725864 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -49.005 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: 480 Temperature: 0.950000 Total energy: -607.422241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.422241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693753 (E_RNA) where: Base-Base interactions energy: -441.636 where: short stacking energy: -175.120 Base-Backbone interact. energy: -0.001 local terms energy: -166.057183 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.103 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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -590.567785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679021 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.239 local terms energy: -160.078981 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -598.917015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.917015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164302 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.004 local terms energy: -163.704756 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -51.603 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: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -581.656003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.912304 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.002 local terms energy: -150.003157 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -566.230505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.230505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515162 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.001 local terms energy: -141.251870 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -570.474964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.832667 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.013 local terms energy: -149.863159 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.569 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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -561.454308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.275868 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.001 local terms energy: -140.591407 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -548.968093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.345998 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.012 local terms energy: -141.049557 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -46.154 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: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -493.718772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.718772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.353280 (E_RNA) where: Base-Base interactions energy: -371.094 where: short stacking energy: -136.429 Base-Backbone interact. energy: 5.268 local terms energy: -128.527563 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -37.447 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -616.134582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.134582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.466475 (E_RNA) where: Base-Base interactions energy: -446.505 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.000 local terms energy: -169.960545 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -52.018 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -607.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593799 (E_RNA) where: Base-Base interactions energy: -448.540 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.001 local terms energy: -159.284942 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -595.801293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.801293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.110855 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.001 local terms energy: -151.850220 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -591.532297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.532297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.909165 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.000 local terms energy: -166.451980 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -573.353835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.611560 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.028 local terms energy: -154.633128 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -579.097307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.097307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534379 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.002 local terms energy: -153.350956 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -575.733502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.733502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410417 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.004 local terms energy: -149.209655 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.136 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: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -575.038570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.038570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523667 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.018 local terms energy: -147.190722 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -557.451867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.451867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676412 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.005 local terms energy: -143.004325 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -485.689191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.258927 (E_RNA) where: Base-Base interactions energy: -361.424 where: short stacking energy: -133.607 Base-Backbone interact. energy: -1.079 local terms energy: -123.756091 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -614.732324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.732324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.876451 (E_RNA) where: Base-Base interactions energy: -447.966 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.003 local terms energy: -166.907919 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.715 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -600.073893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393220 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.212 local terms energy: -162.930130 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -48.987 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -598.459982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552014 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.156 local terms energy: -161.468151 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -594.656818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825908 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.002 local terms energy: -155.435494 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -584.268887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.801846 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.002 local terms energy: -150.599915 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.699 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -582.405975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.405975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805055 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.003 local terms energy: -153.674245 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -578.238006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.238006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418103 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.007 local terms energy: -146.511402 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -558.604132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.604132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856931 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.004 local terms energy: -140.592737 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -562.099122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310200 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.006 local terms energy: -140.236726 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -46.283 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -500.596345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.596345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.436456 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -139.174 Base-Backbone interact. energy: 0.852 local terms energy: -123.355085 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -606.707318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979131 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.382184 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -599.015409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733775 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.000 local terms energy: -164.825989 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -589.448898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574046 (E_RNA) where: Base-Base interactions energy: -441.100 where: short stacking energy: -175.873 Base-Backbone interact. energy: -0.002 local terms energy: -148.472358 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.425 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -586.721546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.721546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.335237 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.046 local terms energy: -162.198350 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.976 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: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -575.654413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727085 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.002 local terms energy: -141.827832 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -48.773 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -582.847450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.847450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144198 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.003 local terms energy: -157.156957 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.874 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: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -575.350703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.350703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578992 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.305 local terms energy: -151.406365 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -46.710 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -571.036392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200014 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.001 local terms energy: -145.493977 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -47.562 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: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -551.243047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.243047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.477778 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.005 local terms energy: -148.519450 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -46.562 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -502.667691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.667691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.895037 (E_RNA) where: Base-Base interactions energy: -370.383 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.995 local terms energy: -132.516331 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -603.487242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.487242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.824331 (E_RNA) where: Base-Base interactions energy: -444.125 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.001 local terms energy: -159.699148 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -605.232576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.232576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.435268 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.156 local terms energy: -165.611114 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -49.102 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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -596.660993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.660993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896521 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.002 local terms energy: -160.042718 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -596.107413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.107413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357280 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.172 local terms energy: -162.489297 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.224 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: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -580.129926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310967 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -148.357486 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -48.776 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -582.165244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.472011 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.001 local terms energy: -155.175551 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -575.749977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003707 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.001 local terms energy: -147.484096 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.444 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -558.799129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140987 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.001 local terms energy: -142.288659 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -552.991658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.991658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.271770 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.023 local terms energy: -136.006412 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -47.612 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: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -489.291439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.291439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.988974 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -141.466 Base-Backbone interact. energy: 0.019 local terms energy: -117.188938 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -602.073936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.073936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178349 (E_RNA) where: Base-Base interactions energy: -448.667 where: short stacking energy: -176.518 Base-Backbone interact. energy: -0.002 local terms energy: -153.508464 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -49.009 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -605.037576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.275633 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -173.613 Base-Backbone interact. energy: -0.000 local terms energy: -165.598407 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -601.031399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.031399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225448 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.001 local terms energy: -165.447347 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -586.007614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.242660 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.001 local terms energy: -160.923052 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -587.505358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721724 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.001 local terms energy: -156.785143 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -571.957878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.369331 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.001 local terms energy: -138.315506 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -560.150575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.328130 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.001 local terms energy: -146.771417 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -567.377446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533057 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.247 local terms energy: -150.747552 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -543.856896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.856896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454499 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.020 local terms energy: -129.208184 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -504.852494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.852494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586402 (E_RNA) where: Base-Base interactions energy: -386.973 where: short stacking energy: -139.820 Base-Backbone interact. energy: 4.435 local terms energy: -123.047756 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -601.302902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418332 (E_RNA) where: Base-Base interactions energy: -439.640 where: short stacking energy: -165.343 Base-Backbone interact. energy: 0.137 local terms energy: -162.904799 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -596.978699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278616 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.280 local terms energy: -158.322854 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.300 (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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -597.069502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244229 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -157.910833 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -604.320260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.320260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495923 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.050 local terms energy: -160.717665 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -581.828655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.828655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.259574 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.001 local terms energy: -147.125922 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -577.385252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523421 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.001 local terms energy: -151.178934 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -577.767284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.767284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903328 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.006 local terms energy: -149.813910 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -51.683 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: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -561.208705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593646 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.001 local terms energy: -140.656042 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -520.060396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.060396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.687643 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -142.438 Base-Backbone interact. energy: 0.145 local terms energy: -135.056496 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -34.856 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -556.777228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385051 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.015 local terms energy: -137.997994 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -606.108851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.108851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.303299 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.105 local terms energy: -165.306727 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -597.476553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.542425 (E_RNA) where: Base-Base interactions energy: -439.739 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.011 local terms energy: -157.792681 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.588 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -589.798960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062165 (E_RNA) where: Base-Base interactions energy: -438.363 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.003 local terms energy: -151.695826 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.268 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -592.966356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.091492 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.001 local terms energy: -160.195691 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -582.689806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.689806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875824 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.003 local terms energy: -157.453149 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -581.896579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415529 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -168.149 Base-Backbone interact. energy: 1.301 local terms energy: -150.556608 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -564.544420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.544420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.035979 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.004 local terms energy: -150.665572 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -515.953744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.514807 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -143.752 Base-Backbone interact. energy: 1.079 local terms energy: -138.591778 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -38.699 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -555.070200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712498 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.290 local terms energy: -142.364781 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -559.189562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513908 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.004 local terms energy: -136.308585 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.354 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -605.201384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.201384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.608243 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -165.933806 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -594.405216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.405216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.513094 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.013 local terms energy: -160.486438 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.445 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: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -588.596904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976708 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.043 local terms energy: -156.213636 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -592.668341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.794559 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.239 local terms energy: -153.395988 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -579.167202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712565 (E_RNA) where: Base-Base interactions energy: -426.465 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.002 local terms energy: -153.246320 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -584.944822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.944822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168780 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -166.204 Base-Backbone interact. energy: 0.559 local terms energy: -158.515543 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -570.535232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182559 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.642 local terms energy: -149.286083 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -513.966816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.966816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.877591 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -140.605 Base-Backbone interact. energy: 0.797 local terms energy: -128.388631 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -561.052195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.152518 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.011 local terms energy: -142.681485 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -546.365539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.365539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846456 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.124 local terms energy: -136.716648 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -606.172893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.172893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552786 (E_RNA) where: Base-Base interactions energy: -445.551 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.001 local terms energy: -161.000715 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -601.180011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685846 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.001 local terms energy: -166.045873 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -591.433678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694100 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.002 local terms energy: -154.015436 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -581.107052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639884 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.004 local terms energy: -149.487900 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -580.065936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.065936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559910 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.001 local terms energy: -149.974843 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -46.695 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: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -579.675381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.675381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860370 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.002 local terms energy: -155.795599 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -565.822253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521902 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.002 local terms energy: -160.054514 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -558.786208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.786208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214099 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.292 local terms energy: -143.715622 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -48.452 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: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -512.843475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.843475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.356228 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.340 local terms energy: -130.929613 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -39.563 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: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -537.390055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.390055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748737 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.003 local terms energy: -130.477309 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -608.834157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135946 (E_RNA) where: Base-Base interactions energy: -442.294 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.122 local terms energy: -166.719902 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -48.011 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: 490 Temperature: 0.950000 Total energy: -607.934773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.934773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093351 (E_RNA) where: Base-Base interactions energy: -443.752 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.125 local terms energy: -164.217228 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -586.874231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126543 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.001 local terms energy: -153.748372 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -581.010793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153189 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.165 local terms energy: -153.103578 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.796 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: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -588.293079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.936135 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.002 local terms energy: -156.520743 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -51.282 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -589.439588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718465 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.001 local terms energy: -154.113139 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.624 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -563.997940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256427 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.001 local terms energy: -131.289500 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -562.294799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.294799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757064 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.006 local terms energy: -147.990431 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -548.319761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697158 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.042 local terms energy: -143.249692 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -500.498923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.498923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.718627 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -137.294 Base-Backbone interact. energy: 2.549 local terms energy: -131.060623 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -609.101999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.152131 (E_RNA) where: Base-Base interactions energy: -449.623 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.001 local terms energy: -159.528562 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -607.481520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.584893 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.003 local terms energy: -166.077509 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -589.067675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.067675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408192 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.293 local terms energy: -151.581552 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -587.439564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783980 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.002 local terms energy: -152.942739 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -47.682 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: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -572.295622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.295622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517401 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.048 local terms energy: -153.426186 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -580.961184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599490 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -167.272 Base-Backbone interact. energy: 0.598 local terms energy: -152.073647 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -568.390686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780874 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.044 local terms energy: -146.800939 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -47.763 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: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -558.783690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038702 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.156 local terms energy: -137.681224 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -549.374375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594827 (E_RNA) where: Base-Base interactions energy: -416.866 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.005 local terms energy: -132.724071 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -46.730 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: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -482.383569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.383569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.939452 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.149 local terms energy: -126.288621 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -616.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.643644 (E_RNA) where: Base-Base interactions energy: -445.625 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.001 local terms energy: -171.017965 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -53.037 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: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -604.457912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.457912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593884 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.001 local terms energy: -163.357745 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.504 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -588.839109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.299615 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.001 local terms energy: -156.328523 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -577.847348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092245 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.001 local terms energy: -148.873092 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -590.316068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430437 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.002 local terms energy: -162.876416 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -559.796774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.796774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.557655 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.043 local terms energy: -142.392130 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -579.866326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.866326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.150842 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.000 local terms energy: -152.468005 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -559.317501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.162670 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.066 local terms energy: -141.914487 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -550.307841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.943896 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -150.933 Base-Backbone interact. energy: 0.454 local terms energy: -147.240395 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -485.914430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.914430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.459869 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.122 local terms energy: -119.302603 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -606.962349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.079719 (E_RNA) where: Base-Base interactions energy: -446.390 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.075 local terms energy: -160.614168 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -600.959495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218428 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.002 local terms energy: -169.606744 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.529 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -593.426764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740593 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.262682 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -580.756391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250153 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.049 local terms energy: -152.370965 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.527 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -582.701428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899480 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.289 local terms energy: -159.779205 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -572.755181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054737 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -163.563 Base-Backbone interact. energy: 0.086 local terms energy: -153.760691 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -573.472304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.472304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.110613 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.001 local terms energy: -152.368810 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -561.572565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769484 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.122 local terms energy: -138.674683 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -555.106941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.106941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649967 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.001 local terms energy: -148.910216 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -476.540360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.540360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.539782 (E_RNA) where: Base-Base interactions energy: -347.612 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.133 local terms energy: -131.794042 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -609.054179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.054179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183770 (E_RNA) where: Base-Base interactions energy: -446.163 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.000 local terms energy: -163.020306 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -50.031 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -599.712933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.712933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231826 (E_RNA) where: Base-Base interactions energy: -440.531 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.699861 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -589.163288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318694 (E_RNA) where: Base-Base interactions energy: -433.368 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.050 local terms energy: -155.900260 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.543 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: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -586.544168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.656555 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.042 local terms energy: -148.723901 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -586.352016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748128 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.123 local terms energy: -147.875839 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -584.482374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.482374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067362 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.629 local terms energy: -150.052575 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -566.179693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.179693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.333967 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.043 local terms energy: -148.654424 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -561.060766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.250893 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.003 local terms energy: -149.801302 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -540.370835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.568204 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.001 local terms energy: -119.883968 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -4.149 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -47.512 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: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -494.249563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.249563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.387204 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.128 local terms energy: -132.601964 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -607.381610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.381610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679238 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.002 local terms energy: -167.679701 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -607.021335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.021335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316450 (E_RNA) where: Base-Base interactions energy: -442.349 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.000 local terms energy: -164.967488 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -48.613 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: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -590.104133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226255 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.575 local terms energy: -159.720256 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -593.679113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076511 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.000 local terms energy: -162.383995 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -585.289532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599446 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -162.150413 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -576.400490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.711453 (E_RNA) where: Base-Base interactions energy: -422.740 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.002 local terms energy: -153.969478 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -572.637714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.637714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818022 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.006 local terms energy: -155.280969 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -560.762641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.762641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.117265 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.000 local terms energy: -141.583423 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -550.215926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.731755 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.004 local terms energy: -139.449283 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -484.539803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.539803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.730261 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -138.399 Base-Backbone interact. energy: 0.529 local terms energy: -129.183652 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -609.117212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.117212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355493 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.016 local terms energy: -168.524696 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -53.046 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -598.827171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.827171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101116 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.629 local terms energy: -154.498089 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -600.723550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.723550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888614 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.001 local terms energy: -165.267341 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -594.041624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251210 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.000 local terms energy: -166.817029 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -580.154798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350674 (E_RNA) where: Base-Base interactions energy: -421.575 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.042 local terms energy: -160.008469 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -578.096725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.096725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.422497 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.003 local terms energy: -151.259889 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -585.719192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882230 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.000 local terms energy: -151.799256 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -561.532603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.532603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836640 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -162.141 Base-Backbone interact. energy: 0.393 local terms energy: -148.700877 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -485.633068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.633068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.559309 (E_RNA) where: Base-Base interactions energy: -356.498 where: short stacking energy: -136.792 Base-Backbone interact. energy: 3.155 local terms energy: -135.216084 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -537.315718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.315718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.860364 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.003 local terms energy: -130.378237 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -610.884104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.884104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.055717 (E_RNA) where: Base-Base interactions energy: -443.992 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.001 local terms energy: -167.062207 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -53.455 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: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -599.851727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.851727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.047169 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.045 local terms energy: -171.051092 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -594.818525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.818525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.108836 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.000 local terms energy: -166.899376 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -592.794677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.794677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.054004 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.006 local terms energy: -158.990653 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -577.100884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.100884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439482 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.002 local terms energy: -156.471945 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -569.588060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925568 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.011 local terms energy: -144.707515 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -582.668216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.668216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018144 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.001 local terms energy: -147.831656 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -52.358 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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -569.582278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997921 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.134 local terms energy: -148.775874 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -491.646736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.646736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.783480 (E_RNA) where: Base-Base interactions energy: -362.098 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.353 local terms energy: -130.332016 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -561.914813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205542 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.002 local terms energy: -142.143450 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -603.933909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.933909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.111242 (E_RNA) where: Base-Base interactions energy: -442.474 where: short stacking energy: -176.745 Base-Backbone interact. energy: -0.001 local terms energy: -161.636378 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -608.553283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.553283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677590 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.128 local terms energy: -165.461932 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -593.293449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424826 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.003 local terms energy: -150.962629 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -589.847991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.131051 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.001 local terms energy: -151.888585 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -578.965837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204571 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.004 local terms energy: -146.305707 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -568.695635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952557 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.001 local terms energy: -145.819313 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -568.646900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796534 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.002 local terms energy: -139.219846 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -562.253741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.253741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539307 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.027 local terms energy: -135.521186 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -558.341132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.027455 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.002 local terms energy: -134.506315 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -471.571888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.571888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.723950 (E_RNA) where: Base-Base interactions energy: -349.902 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.346 local terms energy: -124.476447 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -607.005284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.005284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342113 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.002 local terms energy: -167.141631 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -609.369567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.369567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.594649 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.004 local terms energy: -172.879222 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -49.239 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -597.656327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.656327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.907650 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.290 local terms energy: -168.152585 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.630 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -594.861809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291764 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.001 local terms energy: -150.343791 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -577.580306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.580306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201189 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.001 local terms energy: -152.549194 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -45.174 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: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -568.607627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.869949 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.001 local terms energy: -143.294520 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -49.533 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: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -581.395460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.395460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690953 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.414 local terms energy: -159.614422 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -563.163675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.163675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.481471 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.001 local terms energy: -147.351665 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -548.596863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.596863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307153 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.005 local terms energy: -142.655047 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -480.996564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914366 (E_RNA) where: Base-Base interactions energy: -356.277 where: short stacking energy: -135.270 Base-Backbone interact. energy: -0.181 local terms energy: -127.455975 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -36.106 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: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -615.569485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.569485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.736863 (E_RNA) where: Base-Base interactions energy: -447.205 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.002 local terms energy: -168.529613 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.935 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: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -595.188760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.188760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568366 (E_RNA) where: Base-Base interactions energy: -438.103 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.001 local terms energy: -158.464496 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -597.478194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517697 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.041 local terms energy: -157.505159 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -48.268 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: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -595.652906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754286 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.020 local terms energy: -161.334822 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -578.168290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.431031 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.001 local terms energy: -144.953939 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -51.283 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: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -572.707730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061185 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -147.067567 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -569.672143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871093 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.002 local terms energy: -160.345958 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.316 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: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -566.595305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832234 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.480 local terms energy: -144.030113 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -46.950 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: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -563.123655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.095765 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.001 local terms energy: -146.886203 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -495.485456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.485456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.194638 (E_RNA) where: Base-Base interactions energy: -364.795 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.240 local terms energy: -132.159015 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -615.743433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.743433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.907170 (E_RNA) where: Base-Base interactions energy: -443.955 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.001 local terms energy: -171.951500 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -599.328143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.744904 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.001 local terms energy: -160.661431 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -586.697061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031647 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.000 local terms energy: -154.906511 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -590.170988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.170988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282038 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -154.223317 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -582.943669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.335956 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.003 local terms energy: -156.988162 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.208 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: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -579.349972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.349972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507687 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.000 local terms energy: -154.157429 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -562.297941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812202 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.001 local terms energy: -153.486210 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -564.030102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155575 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.001 local terms energy: -150.540430 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -49.561 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: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -556.461554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.701948 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.015 local terms energy: -137.224121 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -493.127678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.127678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.917974 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -144.123 Base-Backbone interact. energy: 3.962 local terms energy: -119.001818 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13676057 moves confirmed later: 13871589 all moves confirmed: 27547646 percent of confirmed moves: 3.443456 current total energy: -575.502190 recalc. total energy: -575.502190 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15793858 moves confirmed later: 16033325 all moves confirmed: 31827183 percent of confirmed moves: 3.978398 current total energy: -568.438886 recalc. total energy: -568.438886 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14583004 moves confirmed later: 14798724 all moves confirmed: 29381728 percent of confirmed moves: 3.672716 current total energy: -543.112633 recalc. total energy: -543.112633 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14195466 moves confirmed later: 14401478 all moves confirmed: 28596944 percent of confirmed moves: 3.574618 current total energy: -536.014225 recalc. total energy: -536.014225 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14008538 moves confirmed later: 14218108 all moves confirmed: 28226646 percent of confirmed moves: 3.528331 current total energy: -559.809580 recalc. total energy: -559.809580 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14171942 moves confirmed later: 14375030 all moves confirmed: 28546972 percent of confirmed moves: 3.568372 current total energy: -539.222575 recalc. total energy: -539.222575 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13797662 moves confirmed later: 13991630 all moves confirmed: 27789292 percent of confirmed moves: 3.473661 current total energy: -507.694907 recalc. total energy: -507.694907 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14560253 moves confirmed later: 14772748 all moves confirmed: 29333001 percent of confirmed moves: 3.666625 current total energy: -518.719591 recalc. total energy: -518.719591 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13872617 moves confirmed later: 14077921 all moves confirmed: 27950538 percent of confirmed moves: 3.493817 current total energy: -523.916558 recalc. total energy: -523.916558 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14886869 moves confirmed later: 15099992 all moves confirmed: 29986861 percent of confirmed moves: 3.748358 current total energy: -447.191122 recalc. total energy: -447.191122 out arg RESULTS//1/H72-945c2004_01 Time of doing 8000000 iterations: 6418.852 seconds